Structure Refinement: LBCO, HRPT¶

This example demonstrates how to use the EasyDiffraction API in a simplified, user-friendly manner that closely follows the GUI workflow for a Rietveld refinement of La0.5Ba0.5CoO3 crystal structure using constant wavelength neutron powder diffraction data from HRPT at PSI.

It is intended for users with minimal programming experience who want to learn how to perform standard crystal structure fitting using diffraction data. This script covers creating a project, adding crystal structures and experiments, performing analysis, and refining parameters.

Only a single import of easydiffraction is required, and all operations are performed through high-level components of the project object, such as project.structures, project.experiments, and project.analysis. The project object is the main container for all information.

🛠️ Import Library¶

In [2]:

import easydiffraction as ed

import easydiffraction as ed

📦 Define Project¶

This section explains how to create a project and define its metadata.

Create Project¶

In [3]:

project = ed.Project(name='lbco_hrpt')

project = ed.Project(name='lbco_hrpt')

Set Project Metadata¶

In [4]:

project.info.title = 'La0.5Ba0.5CoO3 at HRPT@PSI'
project.info.description = """This project demonstrates a standard
refinement of La0.5Ba0.5CoO3, which crystallizes in a perovskite-type
structure, using neutron powder diffraction data collected in constant
wavelength mode at the HRPT diffractometer (PSI)."""

project.info.title = 'La0.5Ba0.5CoO3 at HRPT@PSI' project.info.description = """This project demonstrates a standard refinement of La0.5Ba0.5CoO3, which crystallizes in a perovskite-type structure, using neutron powder diffraction data collected in constant wavelength mode at the HRPT diffractometer (PSI)."""

Show Project Metadata as CIF¶

In [5]:

project.info.show_as_cif()

project.info.show_as_cif()

Project 📦 'lbco_hrpt' info as CIF

	CIF
1	_project.id lbco_hrpt
2	_project.title "La0.5Ba0.5CoO3 at HRPT@PSI"
3	_project.description
4	;
5	This project demonstrates a standard refinement of
6	La0.5Ba0.5CoO3, which crystallizes in a perovskite-type
7	structure, using neutron powder diffraction data collected
8	in constant wavelength mode at the HRPT diffractometer
9	(PSI).
10	;
11	_project.created "04 Jun 2026 16:26:08"
12	_project.last_modified "04 Jun 2026 16:26:08"

Save Project¶

When saving the project for the first time, you need to specify the directory path.

In [6]:

project.save_as(dir_path='projects/ed_3_lbco_hrpt')

project.save_as(dir_path='projects/ed_3_lbco_hrpt')

Saving project 📦 'lbco_hrpt' to '../../../projects/ed_3_lbco_hrpt'

├── 📄 project.cif

├── 📁 structures/

├── 📁 experiments/

├── 📁 analysis/

│   └── 📄 analysis.cif

└── 📁 reports/

    └── 📄 lbco_hrpt.html

🧩 Define Structure¶

This section shows how to add structures and modify their parameters.

Add Structure¶

In [7]:

project.structures.create(name='lbco')

project.structures.create(name='lbco')

Show Defined Structures¶

Show the names of the crystal structures added. These names are used to access the structure using the syntax: project.structures[name]. All structure parameters can be accessed via the project object.

In [8]:

project.structures.show_names()

project.structures.show_names()

Defined structures 🧩

['lbco']

Set Space Group¶

Modify the default space group parameters.

In [9]:

project.structures['lbco'].space_group.name_h_m = 'P m -3 m'
project.structures['lbco'].space_group.it_coordinate_system_code = '1'

project.structures['lbco'].space_group.name_h_m = 'P m -3 m' project.structures['lbco'].space_group.it_coordinate_system_code = '1'

Set Unit Cell¶

Modify the default unit cell parameters.

In [10]:

project.structures['lbco'].cell.length_a = 3.88

project.structures['lbco'].cell.length_a = 3.88

Set Atom Sites¶

Add atom sites to the structure.

In [11]:

project.structures['lbco'].atom_sites.create(
    label='La',
    type_symbol='La',
    fract_x=0,
    fract_y=0,
    fract_z=0,
    adp_iso=0.5,
    occupancy=0.5,
)
project.structures['lbco'].atom_sites.create(
    label='Ba',
    type_symbol='Ba',
    fract_x=0,
    fract_y=0,
    fract_z=0,
    adp_iso=0.5,
    occupancy=0.5,
)
project.structures['lbco'].atom_sites.create(
    label='Co',
    type_symbol='Co',
    fract_x=0.5,
    fract_y=0.5,
    fract_z=0.5,
    adp_iso=0.5,
)
project.structures['lbco'].atom_sites.create(
    label='O',
    type_symbol='O',
    fract_x=0,
    fract_y=0.5,
    fract_z=0.5,
    adp_iso=0.5,
)

project.structures['lbco'].atom_sites.create( label='La', type_symbol='La', fract_x=0, fract_y=0, fract_z=0, adp_iso=0.5, occupancy=0.5, ) project.structures['lbco'].atom_sites.create( label='Ba', type_symbol='Ba', fract_x=0, fract_y=0, fract_z=0, adp_iso=0.5, occupancy=0.5, ) project.structures['lbco'].atom_sites.create( label='Co', type_symbol='Co', fract_x=0.5, fract_y=0.5, fract_z=0.5, adp_iso=0.5, ) project.structures['lbco'].atom_sites.create( label='O', type_symbol='O', fract_x=0, fract_y=0.5, fract_z=0.5, adp_iso=0.5, )

Show Structure as CIF¶

In [12]:

project.structures['lbco'].show_as_cif()

project.structures['lbco'].show_as_cif()

Structure 🧩 'lbco' as cif

	CIF
1	data_lbco
2
3	_cell.length_a 3.88
4	_cell.length_b 3.88
5	_cell.length_c 3.88
6	_cell.angle_alpha 90.
7	_cell.angle_beta 90.
8	_cell.angle_gamma 90.
9
10	_space_group.name_H-M_alt "P m -3 m"
11	_space_group.IT_coordinate_system_code 1
12
13	_geom.min_bond_distance_cutoff 0.
14	_geom.bond_distance_incr 0.25
15
16	loop_
17	_atom_site.label
18	_atom_site.type_symbol
19	_atom_site.fract_x
20	_atom_site.fract_y
21	_atom_site.fract_z
22	_atom_site.Wyckoff_symbol
23	_atom_site.site_symmetry_multiplicity
24	_atom_site.occupancy
25	_atom_site.B_iso_or_equiv
26	_atom_site.ADP_type
27	La La 0. 0. 0. a 1 0.5 0.5 Biso
28	Ba Ba 0. 0. 0. a 1 0.5 0.5 Biso
29	Co Co 0.5 0.5 0.5 b 1 1. 0.5 Biso
30	O O 0. 0.5 0.5 c 3 1. 0.5 Biso

Display Structure¶

EasyDiffraction can draw the structure that has just been defined. The renderer engine is selected through project.rendering_structure. The default auto engine resolves to an interactive threejs view inside Jupyter and a compact ascii schematic in a terminal.

In [13]:

project.rendering_structure.show_supported()

project.rendering_structure.show_supported()

Rendering Structure types

		Type	Description
1	*	auto	Environment default structure-view engine
2		ascii	Console ASCII schematic structure view
3		threejs	Interactive Three.js 3D structure view

Show all public attributes of the structure rendering engine.

In [14]:

project.rendering_structure.help()

project.rendering_structure.help()

Properties

	Name	Writable	Description
1	as_cif		Return the CIF text for this rendering_structure category.
2	parameters		All GenericDescriptorBase instances on this item.
3	type	✓	Active factory tag for this category.
4	unique_name		Fully qualified name: datablock, category, entry.
5	viewer		Live structure-view facade bound to the active engine.

Methods

	Name	Description
1	from_cif()	Populate this category from a CIF block, rebinding engine.
2	help()	Print parameters, other properties, and methods.
3	show_supported()	Print supported types and mark the active one.

Visual styling — the atom view and colour scheme — is configured on project.structure_style.

In [15]:

project.structure_style.atom_view.show_supported()
project.structure_style.color_scheme.show_supported()

project.structure_style.atom_view.show_supported() project.structure_style.color_scheme.show_supported()

Atom View types

		Value	Description
1		vdw	Van der Waals radius balls
2	*	covalent	Covalent radius balls
3		ionic	Ionic (Shannon) radius balls
4		adp	ADP probability surfaces (spheres / ellipsoids)

Color Scheme types

		Value	Description
1	*	jmol	Jmol / CPK colour scheme
2		vesta	VESTA colour scheme

In [16]:

project.structure_style.atom_view = 'adp'
project.structure_style.color_scheme = 'jmol'

project.structure_style.atom_view = 'adp' project.structure_style.color_scheme = 'jmol'

Bonds are generated automatically between atoms whose separation lies within the per-structure cutoffs stored on structure.geom.

In [17]:

project.structures['lbco'].geom.min_bond_distance_cutoff = 0.5
project.structures['lbco'].geom.bond_distance_incr = 0.25

project.structures['lbco'].geom.min_bond_distance_cutoff = 0.5 project.structures['lbco'].geom.bond_distance_incr = 0.25

List which features the structure data and the active engine can draw.

In [18]:

project.display.show_structure_options(struct_name='lbco')

project.display.show_structure_options(struct_name='lbco')

	Option	Description	Available	Auto
1	atoms	Atoms as spheres, occupancy wedges, or ADP ellipsoids.	yes	yes
2	bonds	Bonds between atoms within the per-structure cutoffs.	yes	yes
3	cell	Unit-cell edges.	yes	yes
4	axes	The a/b/c axis triad.	yes	yes
5	moments	Magnetic-moment arrows (no moment data in version 1).	no	no
6	labels	Atom labels at each site.	yes	no

Draw the structure. With include='auto' (the default) every available feature is shown; a specific tuple such as ('atoms', 'bonds', 'cell') can be requested instead.

In [19]:

project.display.structure(struct_name='lbco')

project.display.structure(struct_name='lbco')

Structure 🧩 'lbco' (Atom view type: 'adp')

Loading plot…

drag = rotate
wheel = zoom
right-drag = pan

For a quick text schematic, switch to the ascii engine explicitly, then restore the automatic default.

In [20]:

project.rendering_structure.type = 'ascii'

project.rendering_structure.type = 'ascii'

Current engine changed to

'ascii'

In [21]:

project.display.structure(struct_name='lbco')

project.display.structure(struct_name='lbco')

Structure 🧩 'lbco' (Atom view type: 'adp')

  b
  ↑

  ●────────────────────────●────────────────────────●
  │                                                 │
  │                                                 │
  │                                                 │
  │                                                 │
  │                                                 │
  │                                                 │
  │                                                 │
  │                                                 │
  │                                                 │
  ●                        ●                        ●
  │                                                 │
  │                                                 │
  │                                                 │
  │                                                 │
  │                                                 │
  │                                                 │
  │                                                 │
  │                                                 │
  │                                                 │
  │                                                 │
  ●────────────────────────●────────────────────────●  → a



Legend:  ● Co   ● O   ● La/Ba

In [22]:

project.rendering_structure.type = 'auto'

project.rendering_structure.type = 'auto'

Current engine changed to

'threejs'

Save Project State¶

Save the project state after adding the structure. This ensures that all changes are stored and can be accessed later. The project state is saved in the directory specified during project creation.

In [23]:

project.save()

project.save()

Saving project 📦 'lbco_hrpt' to '../../../projects/ed_3_lbco_hrpt'

├── 📄 project.cif

├── 📁 structures/

│   └── 📄 lbco.cif

├── 📁 experiments/

├── 📁 analysis/

│   └── 📄 analysis.cif

└── 📁 reports/

    └── 📄 lbco_hrpt.html

🔬 Define Experiment¶

This section shows how to add experiments, configure their parameters, and link the structures defined in the previous step.

Download Data¶

Download the data file from the EasyDiffraction repository on GitHub.

In [24]:

data_path = ed.download_data(id=3, destination='data')

data_path = ed.download_data(id=3, destination='data')

Getting data...

Data #3: La0.5Ba0.5CoO3, HRPT (PSI), 300 K

✅ Data #3 already present at '../../../data/ed-3.xye'. Keeping existing.

Create Experiment¶

In [25]:

project.experiments.add_from_data_path(
    name='hrpt',
    data_path=data_path,
    sample_form='powder',
    beam_mode='constant wavelength',
    radiation_probe='neutron',
)

project.experiments.add_from_data_path( name='hrpt', data_path=data_path, sample_form='powder', beam_mode='constant wavelength', radiation_probe='neutron', )

Data loaded successfully

Experiment 🔬 'hrpt'. Number of data points: 3098.

Show Defined Experiments¶

In [26]:

project.experiments.show_names()

project.experiments.show_names()

Defined experiments 🔬

['hrpt']

Show Measured Data¶

In [27]:

project.display.pattern(expt_name='hrpt')

project.display.pattern(expt_name='hrpt')

Warning: No linked phases defined. Returning empty pattern.

Loading plot…

Set Instrument¶

Modify the default instrument parameters.

In [28]:

project.experiments['hrpt'].instrument.setup_wavelength = 1.494
project.experiments['hrpt'].instrument.calib_twotheta_offset = 0.6

project.experiments['hrpt'].instrument.setup_wavelength = 1.494 project.experiments['hrpt'].instrument.calib_twotheta_offset = 0.6

Set Peak Profile¶

Show supported peak profile types.

In [29]:

project.experiments['hrpt'].peak.show_supported()

project.experiments['hrpt'].peak.show_supported()

Peak types

		Type	Description
1	*	pseudo-voigt	CWL pseudo-Voigt profile
2		pseudo-voigt + empirical asymmetry	CWL pseudo-Voigt profile with empirical asymmetry correction.

Select the desired peak profile type.

In [30]:

project.experiments['hrpt'].peak.type = 'pseudo-voigt'

project.experiments['hrpt'].peak.type = 'pseudo-voigt'

Peak profile type for experiment 'hrpt' changed to

pseudo-voigt

Modify default peak profile parameters.

In [31]:

project.experiments['hrpt'].peak.broad_gauss_u = 0.1
project.experiments['hrpt'].peak.broad_gauss_v = -0.1
project.experiments['hrpt'].peak.broad_gauss_w = 0.1
project.experiments['hrpt'].peak.broad_lorentz_x = 0
project.experiments['hrpt'].peak.broad_lorentz_y = 0.1

project.experiments['hrpt'].peak.broad_gauss_u = 0.1 project.experiments['hrpt'].peak.broad_gauss_v = -0.1 project.experiments['hrpt'].peak.broad_gauss_w = 0.1 project.experiments['hrpt'].peak.broad_lorentz_x = 0 project.experiments['hrpt'].peak.broad_lorentz_y = 0.1

Set Background¶

Show supported background types.

In [32]:

project.experiments['hrpt'].background.show_supported()

project.experiments['hrpt'].background.show_supported()

Background types

		Type	Description
1		chebyshev	Chebyshev polynomial background
2	*	line-segment	Linear interpolation between points

Select the desired background type.

In [33]:

project.experiments['hrpt'].background.type = 'line-segment'

project.experiments['hrpt'].background.type = 'line-segment'

Background type for experiment 'hrpt' already set to

line-segment

Add background points.

In [34]:

project.experiments['hrpt'].background.create(id='10', x=10, y=170)
project.experiments['hrpt'].background.create(id='30', x=30, y=170)
project.experiments['hrpt'].background.create(id='50', x=50, y=170)
project.experiments['hrpt'].background.create(id='110', x=110, y=170)
project.experiments['hrpt'].background.create(id='165', x=165, y=170)

project.experiments['hrpt'].background.create(id='10', x=10, y=170) project.experiments['hrpt'].background.create(id='30', x=30, y=170) project.experiments['hrpt'].background.create(id='50', x=50, y=170) project.experiments['hrpt'].background.create(id='110', x=110, y=170) project.experiments['hrpt'].background.create(id='165', x=165, y=170)

Show current background points.

In [35]:

project.experiments['hrpt'].background.show()

project.experiments['hrpt'].background.show()

Line-segment background points

	X	Intensity
1	10	170
2	30	170
3	50	170
4	110	170
5	165	170

Set Linked Phases¶

Link the structure defined in the previous step to the experiment.

In [36]:

project.experiments['hrpt'].linked_phases.create(id='lbco', scale=10.0)

project.experiments['hrpt'].linked_phases.create(id='lbco', scale=10.0)

Show Experiment as CIF¶

In [37]:

project.experiments['hrpt'].show_as_cif()

project.experiments['hrpt'].show_as_cif()

Experiment 🔬 'hrpt' as cif

	CIF
1	data_hrpt
2
3	_expt_type.sample_form powder
4	_expt_type.beam_mode "constant wavelength"
5	_expt_type.radiation_probe neutron
6	_expt_type.scattering_type bragg
7
8	_diffrn.ambient_temperature ?
9	_diffrn.ambient_pressure ?
10	_diffrn.ambient_magnetic_field ?
11	_diffrn.ambient_electric_field ?
12
13	_calculator.type cryspy
14
15	_peak.broad_gauss_u 0.1
16	_peak.broad_gauss_v -0.1
17	_peak.broad_gauss_w 0.1
18	_peak.broad_lorentz_x 0.
19	_peak.broad_lorentz_y 0.1
20	_peak.type cwl-pseudo-voigt
21
22	_instr.wavelength 1.494
23	_instr.2theta_offset 0.6
24
25	loop_
26	_pd_phase_block.id
27	_pd_phase_block.scale
28	lbco 10.
29
30	_background.type line-segment
31
32	loop_
33	_pd_background.id
34	_pd_background.line_segment_X
35	_pd_background.line_segment_intensity
36	10 10 170
37	30 30 170
38	50 50 170
39	110 110 170
40	165 165 170
41
42	loop_
43	_pd_proc.2theta_scan
44	_pd_data.point_id
45	_pd_proc.d_spacing
46	_pd_meas.intensity_total
47	_pd_meas.intensity_total_su
48	_pd_calc.intensity_total
49	_pd_calc.intensity_bkg
50	_pd_data.refinement_status
51	10. 1 8.57086379 167. 12.6 172.32780248 170. incl
52	10.05 2 8.52833125 157. 12.5 172.30859914 170. incl
53	10.1 3 8.48622036 187. 13.3 172.28969336 170. incl
54	10.15 4 8.4445249 197. 14. 172.27107915 170. incl
55	10.2 5 8.40323875 164. 12.5 172.25275064 170. incl
56	10.25 6 8.36235592 171. 13. 172.23470212 170. incl
57	10.3 7 8.32187055 190. 13.4 172.21692803 170. incl
58	10.35 8 8.28177687 182. 13.5 172.19942295 170. incl
59	10.4 9 8.24206922 166. 12.6 172.18218159 170. incl
60	10.45 10 8.20274208 203. 14.3 172.1651988 170. incl
61	...
62	164.4 3089 0.75397591 202. 18.5 172.60037118 170. incl
63	164.45 3090 0.75393091 178. 20.4 172.59695823 170. incl
64	164.5 3091 0.75388607 153. 18. 172.59381336 170. incl
65	164.55 3092 0.75384138 197. 25.3 172.59093099 170. incl
66	164.6 3093 0.75379684 153. 20.7 172.58830579 170. incl
67	164.65 3094 0.75375244 173. 30.1 172.58593268 170. incl
68	164.7 3095 0.75370819 187. 27.9 172.5838068 170. incl
69	164.75 3096 0.7536641 175. 38.2 172.58192354 170. incl
70	164.8 3097 0.75362015 168. 30.9 172.58027848 170. incl
71	164.85 3098 0.75357634 109. 41.2 172.57886743 170. incl
72
73	loop_
74	_refln.id
75	_refln.phase_id
76	_refln.d_spacing
77	_refln.sin_theta_over_lambda
78	_refln.index_h
79	_refln.index_k
80	_refln.index_l
81	_refln.f_calc
82	_refln.f_squared_calc
83	_refln.two_theta
84	1 lbco 3.88 0.12886598 1 0 0 0.16244556 0.02638856 22.80044453
85	2 lbco 2.74357431 0.18224402 1 1 0 0.32869596 0.10804103 32.19908449
86	3 lbco 2.24011904 0.22320242 1 1 1 2.1043237 4.42817823 39.5583744
87	4 lbco 1.94 0.25773196 2 0 0 2.56865501 6.59798858 45.89388073
88	5 lbco 1.73518875 0.28815309 2 1 0 0.15713889 0.02469263 51.5986821
89	6 lbco 1.58400337 0.31565589 2 1 1 0.31795832 0.10109749 56.8751008
90	7 lbco 1.37178716 0.36448803 2 2 0 2.48474376 6.17395156 66.58716829
91	8 lbco 1.29333333 0.38659794 2 2 1 0.15200557 0.02310569 71.16064798
92	9 lbco 1.29333333 0.38659794 3 0 0 0.15200557 0.02310569 71.16064798
93	10 lbco 1.22696373 0.40751001 3 1 0 0.30757145 0.0946002 75.60845321
94	...
95	19 lbco 0.91452477 0.54673205 4 1 1 0.28780456 0.08283147 110.13497669
96	20 lbco 0.89013305 0.56171378 3 3 1 1.84253549 3.39493703 114.71155759
97	21 lbco 0.86759438 0.57630618 4 2 0 2.24910171 5.0584585 119.45842061
98	22 lbco 0.84668541 0.59053811 4 2 1 0.13759004 0.01893102 124.43335485
99	23 lbco 0.82721878 0.60443502 3 3 2 0.27840274 0.07750809 129.7174128
100	24 lbco 0.79200168 0.63131179 4 2 2 2.17562943 4.73336341 141.78522183
101	25 lbco 0.776 0.6443299 4 3 0 0.13309533 0.01771437 149.17338292
102	26 lbco 0.776 0.6443299 5 0 0 0.13309533 0.01771437 149.17338292
103	27 lbco 0.7609306 0.65709014 4 3 1 0.26930805 0.07252683 158.63936579
104	28 lbco 0.7609306 0.65709014 5 1 0 0.26930805 0.07252683 158.63936579

Save Project State¶

In [38]:

project.save()

project.save()

Saving project 📦 'lbco_hrpt' to '../../../projects/ed_3_lbco_hrpt'

├── 📄 project.cif

├── 📁 structures/

│   └── 📄 lbco.cif

├── 📁 experiments/

│   └── 📄 hrpt.cif

├── 📁 analysis/

│   └── 📄 analysis.cif

└── 📁 reports/

    └── 📄 lbco_hrpt.html

🚀 Perform Analysis¶

This section explains the analysis process, including how to set up calculation and fitting engines.

Set Calculator¶

Show supported calculation engines for this experiment.

In [39]:

project.experiments['hrpt'].calculator.show_supported()

project.experiments['hrpt'].calculator.show_supported()

Calculator types

		Type	Description
1		crysfml	CrysFML library for crystallographic calculations
2	*	cryspy	CrysPy library for crystallographic calculations

Select the desired calculation engine.

In [40]:

project.experiments['hrpt'].calculator.type = 'cryspy'

project.experiments['hrpt'].calculator.type = 'cryspy'

Calculator for experiment 'hrpt' already set to

cryspy

Set Plotting Engine¶

EasyDiffraction can plot the measured and calculated patterns using different rendering engines. The default auto engine resolves to an interactive plotly view inside Jupyter and a static asciichartpy plot for schematic representation in a terminal.

Show supported data plotting engines.

In [41]:

project.rendering_plot.show_supported()

project.rendering_plot.show_supported()

Rendering Plot types

		Type	Description
1	*	auto	Environment default rendering_plot engine
2		asciichartpy	Console ASCII line charts
3		plotly	Interactive browser-based graphing library

Show all public attributes of the data rendering engine.

In [42]:

project.rendering_plot.help()

project.rendering_plot.help()

Properties

	Name	Writable	Description
1	as_cif		Return CIF representation of this object.
2	parameters		All GenericDescriptorBase instances on this item.
3	plotter		Live plotting facade bound to the owning project.
4	type	✓	Active factory tag for this category.
5	unique_name		Fully qualified name: datablock, category, entry.

Methods

	Name	Description
1	from_cif()	Populate this rendering_plot category from a CIF block.
2	help()	Print parameters, other properties, and methods.
3	show_supported()	Print supported types and mark the active one.

Display Pattern¶

In [43]:

project.display.pattern(expt_name='hrpt')

project.display.pattern(expt_name='hrpt')

Loading plot…

In [44]:

project.display.pattern(expt_name='hrpt', x_min=38, x_max=41)

project.display.pattern(expt_name='hrpt', x_min=38, x_max=41)

Loading plot…

Display Parameters¶

Show all parameters of the project.

In [45]:

project.display.parameters.all()

project.display.parameters.all()

All parameters for all structures (🧩 data blocks)

	datablock	category	entry	parameter	value	fittable
1	lbco	cell		length_a	3.88000	True
2	lbco	cell		length_b	3.88000	False
3	lbco	cell		length_c	3.88000	False
4	lbco	cell		angle_alpha	90.00000	False
5	lbco	cell		angle_beta	90.00000	False
6	lbco	cell		angle_gamma	90.00000	False
7	lbco	space_group		name_h_m	P m -3 m	False
8	lbco	space_group		it_coordinate_system_code	1	False
9	lbco	atom_site	La	label	La	False
10	lbco	atom_site	La	type_symbol	La	False
11	lbco	atom_site	La	fract_x	0.00000	False
12	lbco	atom_site	La	fract_y	0.00000	False
13	lbco	atom_site	La	fract_z	0.00000	False
14	lbco	atom_site	La	wyckoff_letter	a	False
15	lbco	atom_site	La	multiplicity	1	False
16	lbco	atom_site	La	occupancy	0.50000	True
17	lbco	atom_site	La	adp_iso	0.50000	True
18	lbco	atom_site	La	adp_type	Biso	False
19	lbco	atom_site	Ba	label	Ba	False
20	lbco	atom_site	Ba	type_symbol	Ba	False
21	lbco	atom_site	Ba	fract_x	0.00000	False
22	lbco	atom_site	Ba	fract_y	0.00000	False
23	lbco	atom_site	Ba	fract_z	0.00000	False
24	lbco	atom_site	Ba	wyckoff_letter	a	False
25	lbco	atom_site	Ba	multiplicity	1	False
26	lbco	atom_site	Ba	occupancy	0.50000	True
27	lbco	atom_site	Ba	adp_iso	0.50000	True
28	lbco	atom_site	Ba	adp_type	Biso	False
29	lbco	atom_site	Co	label	Co	False
30	lbco	atom_site	Co	type_symbol	Co	False
31	lbco	atom_site	Co	fract_x	0.50000	False
32	lbco	atom_site	Co	fract_y	0.50000	False
33	lbco	atom_site	Co	fract_z	0.50000	False
34	lbco	atom_site	Co	wyckoff_letter	b	False
35	lbco	atom_site	Co	multiplicity	1	False
36	lbco	atom_site	Co	occupancy	1.00000	True
37	lbco	atom_site	Co	adp_iso	0.50000	True
38	lbco	atom_site	Co	adp_type	Biso	False
39	lbco	atom_site	O	label	O	False
40	lbco	atom_site	O	type_symbol	O	False
41	lbco	atom_site	O	fract_x	0.00000	False
42	lbco	atom_site	O	fract_y	0.50000	False
43	lbco	atom_site	O	fract_z	0.50000	False
44	lbco	atom_site	O	wyckoff_letter	c	False
45	lbco	atom_site	O	multiplicity	3	False
46	lbco	atom_site	O	occupancy	1.00000	True
47	lbco	atom_site	O	adp_iso	0.50000	True
48	lbco	atom_site	O	adp_type	Biso	False
49	lbco	geom		min_bond_distance_cutoff	0.50000	False
50	lbco	geom		bond_distance_incr	0.25000	False

All parameters for all experiments (🔬 data blocks)

	datablock	category	entry	parameter	value	fittable
1	hrpt	expt_type		sample_form	powder	False
2	hrpt	expt_type		beam_mode	constant wavelength	False
3	hrpt	expt_type		radiation_probe	neutron	False
4	hrpt	expt_type		scattering_type	bragg	False
5	hrpt	diffrn		ambient_temperature		False
6	hrpt	diffrn		ambient_pressure		False
7	hrpt	diffrn		ambient_magnetic_field		False
8	hrpt	diffrn		ambient_electric_field		False
9	hrpt	calculator		type	cryspy	False
10	hrpt	linked_phases	lbco	id	lbco	False
11	hrpt	linked_phases	lbco	scale	10.00000	True
12	hrpt	peak		broad_gauss_u	0.10000	True
13	hrpt	peak		broad_gauss_v	-0.10000	True
14	hrpt	peak		broad_gauss_w	0.10000	True
15	hrpt	peak		broad_lorentz_x	0.00000	True
16	hrpt	peak		broad_lorentz_y	0.10000	True
17	hrpt	peak		type	cwl-pseudo-voigt	False
18	hrpt	instrument		wavelength	1.49400	True
19	hrpt	instrument		twotheta_offset	0.60000	True
20	hrpt	background	10	id	10	False
21	hrpt	background	10	x	10	False
22	hrpt	background	10	y	170	True
23	hrpt	background	30	id	30	False
24	hrpt	background	30	x	30	False
25	hrpt	background	30	y	170	True
26	hrpt	background	50	id	50	False
27	hrpt	background	50	x	50	False
28	hrpt	background	50	y	170	True
29	hrpt	background	110	id	110	False
30	hrpt	background	110	x	110	False
31	hrpt	background	110	y	170	True
32	hrpt	background	165	id	165	False
33	hrpt	background	165	x	165	False
34	hrpt	background	165	y	170	True

Show all fittable parameters.

In [46]:

project.display.parameters.fittable()

project.display.parameters.fittable()

Fittable parameters for all structures (🧩 data blocks)

	datablock	category	entry	parameter	value	uncertainty	units	free
1	lbco	cell		length_a	3.88000		Å	False
2	lbco	atom_site	La	occupancy	0.50000			False
3	lbco	atom_site	La	adp_iso	0.50000		Ų	False
4	lbco	atom_site	Ba	occupancy	0.50000			False
5	lbco	atom_site	Ba	adp_iso	0.50000		Ų	False
6	lbco	atom_site	Co	occupancy	1.00000			False
7	lbco	atom_site	Co	adp_iso	0.50000		Ų	False
8	lbco	atom_site	O	occupancy	1.00000			False
9	lbco	atom_site	O	adp_iso	0.50000		Ų	False

Fittable parameters for all experiments (🔬 data blocks)

	datablock	category	entry	parameter	value	uncertainty	units	free
1	hrpt	linked_phases	lbco	scale	10.00000			False
2	hrpt	peak		broad_gauss_u	0.10000		deg²	False
3	hrpt	peak		broad_gauss_v	-0.10000		deg²	False
4	hrpt	peak		broad_gauss_w	0.10000		deg²	False
5	hrpt	peak		broad_lorentz_x	0.00000		deg	False
6	hrpt	peak		broad_lorentz_y	0.10000		deg	False
7	hrpt	instrument		wavelength	1.49400		Å	False
8	hrpt	instrument		twotheta_offset	0.60000		deg	False
9	hrpt	background	10	y	170.00000			False
10	hrpt	background	30	y	170.00000			False
11	hrpt	background	50	y	170.00000			False
12	hrpt	background	110	y	170.00000			False
13	hrpt	background	165	y	170.00000			False

Show only free parameters.

In [47]:

project.display.parameters.free()

project.display.parameters.free()

⚠️ No free parameters found.                                                                                                      

Show how to access parameters in the code.

In [48]:

project.display.parameters.access()

project.display.parameters.access()

How to access parameters

	datablock	category	entry	parameter	How to Access in Python Code
1	lbco	cell		length_a	project.structures['lbco'].cell.length_a
2	lbco	cell		length_b	project.structures['lbco'].cell.length_b
3	lbco	cell		length_c	project.structures['lbco'].cell.length_c
4	lbco	cell		angle_alpha	project.structures['lbco'].cell.angle_alpha
5	lbco	cell		angle_beta	project.structures['lbco'].cell.angle_beta
6	lbco	cell		angle_gamma	project.structures['lbco'].cell.angle_gamma
7	lbco	space_group		name_h_m	project.structures['lbco'].space_group.name_h_m
8	lbco	space_group		it_coordinate_system_code	project.structures['lbco'].space_group.it_coordinate_system_code
9	lbco	atom_site	La	label	project.structures['lbco'].atom_site['La'].label
10	lbco	atom_site	La	type_symbol	project.structures['lbco'].atom_site['La'].type_symbol
11	lbco	atom_site	La	fract_x	project.structures['lbco'].atom_site['La'].fract_x
12	lbco	atom_site	La	fract_y	project.structures['lbco'].atom_site['La'].fract_y
13	lbco	atom_site	La	fract_z	project.structures['lbco'].atom_site['La'].fract_z
14	lbco	atom_site	La	wyckoff_letter	project.structures['lbco'].atom_site['La'].wyckoff_letter
15	lbco	atom_site	La	multiplicity	project.structures['lbco'].atom_site['La'].multiplicity
16	lbco	atom_site	La	occupancy	project.structures['lbco'].atom_site['La'].occupancy
17	lbco	atom_site	La	adp_iso	project.structures['lbco'].atom_site['La'].adp_iso
18	lbco	atom_site	La	adp_type	project.structures['lbco'].atom_site['La'].adp_type
19	lbco	atom_site	Ba	label	project.structures['lbco'].atom_site['Ba'].label
20	lbco	atom_site	Ba	type_symbol	project.structures['lbco'].atom_site['Ba'].type_symbol
21	lbco	atom_site	Ba	fract_x	project.structures['lbco'].atom_site['Ba'].fract_x
22	lbco	atom_site	Ba	fract_y	project.structures['lbco'].atom_site['Ba'].fract_y
23	lbco	atom_site	Ba	fract_z	project.structures['lbco'].atom_site['Ba'].fract_z
24	lbco	atom_site	Ba	wyckoff_letter	project.structures['lbco'].atom_site['Ba'].wyckoff_letter
25	lbco	atom_site	Ba	multiplicity	project.structures['lbco'].atom_site['Ba'].multiplicity
26	lbco	atom_site	Ba	occupancy	project.structures['lbco'].atom_site['Ba'].occupancy
27	lbco	atom_site	Ba	adp_iso	project.structures['lbco'].atom_site['Ba'].adp_iso
28	lbco	atom_site	Ba	adp_type	project.structures['lbco'].atom_site['Ba'].adp_type
29	lbco	atom_site	Co	label	project.structures['lbco'].atom_site['Co'].label
30	lbco	atom_site	Co	type_symbol	project.structures['lbco'].atom_site['Co'].type_symbol
31	lbco	atom_site	Co	fract_x	project.structures['lbco'].atom_site['Co'].fract_x
32	lbco	atom_site	Co	fract_y	project.structures['lbco'].atom_site['Co'].fract_y
33	lbco	atom_site	Co	fract_z	project.structures['lbco'].atom_site['Co'].fract_z
34	lbco	atom_site	Co	wyckoff_letter	project.structures['lbco'].atom_site['Co'].wyckoff_letter
35	lbco	atom_site	Co	multiplicity	project.structures['lbco'].atom_site['Co'].multiplicity
36	lbco	atom_site	Co	occupancy	project.structures['lbco'].atom_site['Co'].occupancy
37	lbco	atom_site	Co	adp_iso	project.structures['lbco'].atom_site['Co'].adp_iso
38	lbco	atom_site	Co	adp_type	project.structures['lbco'].atom_site['Co'].adp_type
39	lbco	atom_site	O	label	project.structures['lbco'].atom_site['O'].label
40	lbco	atom_site	O	type_symbol	project.structures['lbco'].atom_site['O'].type_symbol
41	lbco	atom_site	O	fract_x	project.structures['lbco'].atom_site['O'].fract_x
42	lbco	atom_site	O	fract_y	project.structures['lbco'].atom_site['O'].fract_y
43	lbco	atom_site	O	fract_z	project.structures['lbco'].atom_site['O'].fract_z
44	lbco	atom_site	O	wyckoff_letter	project.structures['lbco'].atom_site['O'].wyckoff_letter
45	lbco	atom_site	O	multiplicity	project.structures['lbco'].atom_site['O'].multiplicity
46	lbco	atom_site	O	occupancy	project.structures['lbco'].atom_site['O'].occupancy
47	lbco	atom_site	O	adp_iso	project.structures['lbco'].atom_site['O'].adp_iso
48	lbco	atom_site	O	adp_type	project.structures['lbco'].atom_site['O'].adp_type
49	lbco	geom		min_bond_distance_cutoff	project.structures['lbco'].geom.min_bond_distance_cutoff
50	lbco	geom		bond_distance_incr	project.structures['lbco'].geom.bond_distance_incr
51	hrpt	expt_type		sample_form	project.experiments['hrpt'].expt_type.sample_form
52	hrpt	expt_type		beam_mode	project.experiments['hrpt'].expt_type.beam_mode
53	hrpt	expt_type		radiation_probe	project.experiments['hrpt'].expt_type.radiation_probe
54	hrpt	expt_type		scattering_type	project.experiments['hrpt'].expt_type.scattering_type
55	hrpt	diffrn		ambient_temperature	project.experiments['hrpt'].diffrn.ambient_temperature
56	hrpt	diffrn		ambient_pressure	project.experiments['hrpt'].diffrn.ambient_pressure
57	hrpt	diffrn		ambient_magnetic_field	project.experiments['hrpt'].diffrn.ambient_magnetic_field
58	hrpt	diffrn		ambient_electric_field	project.experiments['hrpt'].diffrn.ambient_electric_field
59	hrpt	calculator		type	project.experiments['hrpt'].calculator.type
60	hrpt	linked_phases	lbco	id	project.experiments['hrpt'].linked_phases['lbco'].id
61	hrpt	linked_phases	lbco	scale	project.experiments['hrpt'].linked_phases['lbco'].scale
62	hrpt	peak		broad_gauss_u	project.experiments['hrpt'].peak.broad_gauss_u
63	hrpt	peak		broad_gauss_v	project.experiments['hrpt'].peak.broad_gauss_v
64	hrpt	peak		broad_gauss_w	project.experiments['hrpt'].peak.broad_gauss_w
65	hrpt	peak		broad_lorentz_x	project.experiments['hrpt'].peak.broad_lorentz_x
66	hrpt	peak		broad_lorentz_y	project.experiments['hrpt'].peak.broad_lorentz_y
67	hrpt	peak		type	project.experiments['hrpt'].peak.type
68	hrpt	instrument		wavelength	project.experiments['hrpt'].instrument.wavelength
69	hrpt	instrument		twotheta_offset	project.experiments['hrpt'].instrument.twotheta_offset
70	hrpt	background	10	id	project.experiments['hrpt'].background['10'].id
71	hrpt	background	10	x	project.experiments['hrpt'].background['10'].x
72	hrpt	background	10	y	project.experiments['hrpt'].background['10'].y
73	hrpt	background	30	id	project.experiments['hrpt'].background['30'].id
74	hrpt	background	30	x	project.experiments['hrpt'].background['30'].x
75	hrpt	background	30	y	project.experiments['hrpt'].background['30'].y
76	hrpt	background	50	id	project.experiments['hrpt'].background['50'].id
77	hrpt	background	50	x	project.experiments['hrpt'].background['50'].x
78	hrpt	background	50	y	project.experiments['hrpt'].background['50'].y
79	hrpt	background	110	id	project.experiments['hrpt'].background['110'].id
80	hrpt	background	110	x	project.experiments['hrpt'].background['110'].x
81	hrpt	background	110	y	project.experiments['hrpt'].background['110'].y
82	hrpt	background	165	id	project.experiments['hrpt'].background['165'].id
83	hrpt	background	165	x	project.experiments['hrpt'].background['165'].x
84	hrpt	background	165	y	project.experiments['hrpt'].background['165'].y

Set Fit Mode¶

Show supported fit modes.

In [49]:

project.analysis.fitting_mode.show_supported()

project.analysis.fitting_mode.show_supported()

Fitting Mode types

		Type	Description
1	*	single	Fit one experiment at a time.
2		joint	Fit several experiments together with shared parameters.
3		sequential	Fit one experiment against a series of data files.

Select desired fit mode.

In [50]:

project.analysis.fitting_mode.type = 'single'

project.analysis.fitting_mode.type = 'single'

Fitting mode changed to

single

Set Minimizer¶

Show supported fitting engines.

In [51]:

project.analysis.minimizer.show_supported()

project.analysis.minimizer.show_supported()

Minimizer types

		Type	Description
1		bumps	BUMPS library using the default Levenberg-Marquardt method
2		bumps (amoeba)	BUMPS library with Nelder-Mead simplex method
3		bumps (de)	BUMPS library with differential evolution method
4		bumps (dream)	BUMPS library with DREAM Bayesian sampling
5		bumps (lm)	BUMPS library with Levenberg-Marquardt method
6		dfols	DFO-LS library for derivative-free least-squares optimization
7		emcee	emcee affine-invariant ensemble Bayesian sampling
8		lmfit	LMFIT library using the default Levenberg-Marquardt method
9		lmfit (least_squares)	LMFIT library with SciPy's trust region reflective algorithm
10	*	lmfit (leastsq)	LMFIT library with Levenberg-Marquardt least squares method

Select desired fitting engine.

In [52]:

project.analysis.minimizer.type = 'lmfit'

project.analysis.minimizer.type = 'lmfit'

Current minimizer changed to

lmfit

Perform Fit 1/5¶

Set structure parameters to be refined.

In [53]:

project.structures['lbco'].cell.length_a.free = True

project.structures['lbco'].cell.length_a.free = True

Set experiment parameters to be refined.

In [54]:

project.experiments['hrpt'].linked_phases['lbco'].scale.free = True
project.experiments['hrpt'].instrument.calib_twotheta_offset.free = True
project.experiments['hrpt'].background['10'].y.free = True
project.experiments['hrpt'].background['30'].y.free = True
project.experiments['hrpt'].background['50'].y.free = True
project.experiments['hrpt'].background['110'].y.free = True
project.experiments['hrpt'].background['165'].y.free = True

project.experiments['hrpt'].linked_phases['lbco'].scale.free = True project.experiments['hrpt'].instrument.calib_twotheta_offset.free = True project.experiments['hrpt'].background['10'].y.free = True project.experiments['hrpt'].background['30'].y.free = True project.experiments['hrpt'].background['50'].y.free = True project.experiments['hrpt'].background['110'].y.free = True project.experiments['hrpt'].background['165'].y.free = True

Show free parameters after selection.

In [55]:

project.display.parameters.free()

project.display.parameters.free()

Free parameters for both structures (🧩 data blocks) and experiments (🔬 data blocks)

	datablock	category	entry	parameter	value	uncertainty	min	max	units
1	lbco	cell		length_a	3.88000		-inf	inf	Å
2	hrpt	linked_phases	lbco	scale	10.00000		-inf	inf
3	hrpt	instrument		twotheta_offset	0.60000		-inf	inf	deg
4	hrpt	background	10	y	170.00000		-inf	inf
5	hrpt	background	30	y	170.00000		-inf	inf
6	hrpt	background	50	y	170.00000		-inf	inf
7	hrpt	background	110	y	170.00000		-inf	inf
8	hrpt	background	165	y	170.00000		-inf	inf

Run Fitting¶

In [56]:

project.analysis.fit()
project.display.fit.results()

project.analysis.fit() project.display.fit.results()

Standard fitting

📋 Using experiment 🔬 'hrpt' for 'single' fitting

🚀 Starting fit process with 'lmfit (leastsq)'...

📈 Goodness-of-fit progress:

	iteration	time (s)	χ²	change / status
1	1	0.11	164.59
2	12	0.62	33.43	79.7% ↓
3	21	1.03	13.22	60.4% ↓
4	30	1.44	5.78	56.3% ↓
5	39	1.83	3.15	45.6% ↓
6	77	3.84	3.14

🏆 Best goodness-of-fit (reduced χ²) is 3.14 at iteration 69

✅ Fitting complete.

Saving project 📦 'lbco_hrpt' to '../../../projects/ed_3_lbco_hrpt'

├── 📄 project.cif

├── 📁 structures/

│   └── 📄 lbco.cif

├── 📁 experiments/

│   └── 📄 hrpt.cif

├── 📁 analysis/

│   └── 📄 analysis.cif

└── 📁 reports/

    └── 📄 lbco_hrpt.html

⚙️ Settings used:

	Name	Value	Description
1	max_iterations	1000	Maximum solver iterations.

📋 Least-squares fit results:

	Metric	Value
1	🧪 Minimizer	lmfit
2	✅ Overall status	success
3	⏱️ Fitting time (seconds)	3.84
4	🔁 Iterations	74
5	📏 Goodness-of-fit (reduced χ²)	3.14
6	📏 R-factor (Rf, %)	8.42
7	📏 R-factor squared (Rf², %)	11.79
8	📏 Weighted R-factor (wR, %)	11.62

📈 Refined parameters:

	datablock	category	entry	parameter	units	start	value	s.u.	change
1	lbco	cell		length_a	Å	3.8800	3.8910	0.0001	0.28 % ↑
2	hrpt	linked_phases	lbco	scale		10.0000	7.3409	0.0350	26.59 % ↓
3	hrpt	instrument		twotheta_offset	deg	0.6000	0.6243	0.0018	4.05 % ↑
4	hrpt	background	10	y		170.0000	167.7066	2.1300	1.35 % ↓
5	hrpt	background	30	y		170.0000	166.0338	1.5404	2.33 % ↓
6	hrpt	background	50	y		170.0000	169.9495	1.1025	0.03 % ↓
7	hrpt	background	110	y		170.0000	170.0802	0.9788	0.05 % ↑
8	hrpt	background	165	y		170.0000	179.6656	1.3289	5.69 % ↑

• start = parameter value before refinement
• value = refined value from least-squares minimization
• s.u. = standard uncertainty (one sigma), from the covariance matrix
• change = relative change from start, in %; ↑ = increase, ↓ = decrease

Display Pattern¶

In [57]:

project.display.pattern(expt_name='hrpt')

project.display.pattern(expt_name='hrpt')

Loading plot…

In [58]:

project.display.pattern(expt_name='hrpt', x_min=38, x_max=41)

project.display.pattern(expt_name='hrpt', x_min=38, x_max=41)

Loading plot…

Perform Fit 2/5¶

Set more parameters to be refined.

In [59]:

project.experiments['hrpt'].peak.broad_gauss_u.free = True
project.experiments['hrpt'].peak.broad_gauss_v.free = True
project.experiments['hrpt'].peak.broad_gauss_w.free = True
project.experiments['hrpt'].peak.broad_lorentz_y.free = True

project.experiments['hrpt'].peak.broad_gauss_u.free = True project.experiments['hrpt'].peak.broad_gauss_v.free = True project.experiments['hrpt'].peak.broad_gauss_w.free = True project.experiments['hrpt'].peak.broad_lorentz_y.free = True

Show free parameters after selection.

In [60]:

project.display.parameters.free()

project.display.parameters.free()

Free parameters for both structures (🧩 data blocks) and experiments (🔬 data blocks)

	datablock	category	entry	parameter	value	uncertainty	min	max	units
1	lbco	cell		length_a	3.89099	0.00006	-inf	inf	Å
2	hrpt	linked_phases	lbco	scale	7.34088	0.03496	-inf	inf
3	hrpt	peak		broad_gauss_u	0.10000		-inf	inf	deg²
4	hrpt	peak		broad_gauss_v	-0.10000		-inf	inf	deg²
5	hrpt	peak		broad_gauss_w	0.10000		-inf	inf	deg²
6	hrpt	peak		broad_lorentz_y	0.10000		-inf	inf	deg
7	hrpt	instrument		twotheta_offset	0.62432	0.00181	-inf	inf	deg
8	hrpt	background	10	y	167.70662	2.13004	-inf	inf
9	hrpt	background	30	y	166.03383	1.54041	-inf	inf
10	hrpt	background	50	y	169.94949	1.10249	-inf	inf
11	hrpt	background	110	y	170.08023	0.97879	-inf	inf
12	hrpt	background	165	y	179.66557	1.32895	-inf	inf

Run Fitting¶

In [61]:

project.analysis.fit()
project.display.fit.results()

project.analysis.fit() project.display.fit.results()

Standard fitting

📋 Using experiment 🔬 'hrpt' for 'single' fitting

🚀 Starting fit process with 'lmfit (leastsq)'...

📈 Goodness-of-fit progress:

	iteration	time (s)	χ²	change / status
1	1	0.06	3.14
2	16	0.79	2.85	9.1% ↓
3	69	3.55	2.85

🏆 Best goodness-of-fit (reduced χ²) is 2.85 at iteration 68

✅ Fitting complete.

Saving project 📦 'lbco_hrpt' to '../../../projects/ed_3_lbco_hrpt'

├── 📄 project.cif

├── 📁 structures/

│   └── 📄 lbco.cif

├── 📁 experiments/

│   └── 📄 hrpt.cif

├── 📁 analysis/

│   └── 📄 analysis.cif

└── 📁 reports/

    └── 📄 lbco_hrpt.html

⚙️ Settings used:

	Name	Value	Description
1	max_iterations	1000	Maximum solver iterations.

📋 Least-squares fit results:

	Metric	Value
1	🧪 Minimizer	lmfit
2	✅ Overall status	success
3	⏱️ Fitting time (seconds)	3.55
4	🔁 Iterations	66
5	📏 Goodness-of-fit (reduced χ²)	2.85
6	📏 R-factor (Rf, %)	8.30
7	📏 R-factor squared (Rf², %)	11.85
8	📏 Weighted R-factor (wR, %)	11.91

📈 Refined parameters:

	datablock	category	entry	parameter	units	start	value	s.u.	change
1	lbco	cell		length_a	Å	3.8910	3.8909	0.0001	0.00 % ↓
2	hrpt	linked_phases	lbco	scale		7.3409	7.2120	0.0406	1.76 % ↓
3	hrpt	peak		broad_gauss_u	deg²	0.1000	0.0803	0.0047	19.74 % ↓
4	hrpt	peak		broad_gauss_v	deg²	-0.1000	-0.1029	0.0104	2.93 % ↑
5	hrpt	peak		broad_gauss_w	deg²	0.1000	0.1077	0.0051	7.66 % ↑
6	hrpt	peak		broad_lorentz_y	deg	0.1000	0.0893	0.0032	10.67 % ↓
7	hrpt	instrument		twotheta_offset	deg	0.6243	0.6231	0.0017	0.19 % ↓
8	hrpt	background	10	y		167.7066	167.5167	2.0311	0.11 % ↓
9	hrpt	background	30	y		166.0338	166.7627	1.4794	0.44 % ↑
10	hrpt	background	50	y		169.9495	170.8330	1.0808	0.52 % ↑
11	hrpt	background	110	y		170.0802	172.2546	0.9660	1.28 % ↑
12	hrpt	background	165	y		179.6656	180.6405	1.2737	0.54 % ↑

• start = parameter value before refinement
• value = refined value from least-squares minimization
• s.u. = standard uncertainty (one sigma), from the covariance matrix
• change = relative change from start, in %; ↑ = increase, ↓ = decrease

Display Pattern¶

In [62]:

project.display.pattern(expt_name='hrpt')

project.display.pattern(expt_name='hrpt')

Loading plot…

In [63]:

project.display.pattern(expt_name='hrpt', x_min=38, x_max=41)

project.display.pattern(expt_name='hrpt', x_min=38, x_max=41)

Loading plot…

Save Project State¶

In [64]:

project.save()

project.save()

Saving project 📦 'lbco_hrpt' to '../../../projects/ed_3_lbco_hrpt'

├── 📄 project.cif

├── 📁 structures/

│   └── 📄 lbco.cif

├── 📁 experiments/

│   └── 📄 hrpt.cif

├── 📁 analysis/

│   └── 📄 analysis.cif

└── 📁 reports/

    └── 📄 lbco_hrpt.html

Perform Fit 3/5¶

Set more parameters to be refined.

In [65]:

project.structures['lbco'].atom_sites['La'].adp_iso.free = True
project.structures['lbco'].atom_sites['Ba'].adp_iso.free = True
project.structures['lbco'].atom_sites['Co'].adp_iso.free = True
project.structures['lbco'].atom_sites['O'].adp_iso.free = True

project.structures['lbco'].atom_sites['La'].adp_iso.free = True project.structures['lbco'].atom_sites['Ba'].adp_iso.free = True project.structures['lbco'].atom_sites['Co'].adp_iso.free = True project.structures['lbco'].atom_sites['O'].adp_iso.free = True

Show free parameters after selection.

In [66]:

project.display.parameters.free()

project.display.parameters.free()

Free parameters for both structures (🧩 data blocks) and experiments (🔬 data blocks)

	datablock	category	entry	parameter	value	uncertainty	min	max	units
1	lbco	cell		length_a	3.89091	0.00005	-inf	inf	Å
2	lbco	atom_site	La	adp_iso	0.50000		-inf	inf	Ų
3	lbco	atom_site	Ba	adp_iso	0.50000		-inf	inf	Ų
4	lbco	atom_site	Co	adp_iso	0.50000		-inf	inf	Ų
5	lbco	atom_site	O	adp_iso	0.50000		-inf	inf	Ų
6	hrpt	linked_phases	lbco	scale	7.21199	0.04057	-inf	inf
7	hrpt	peak		broad_gauss_u	0.08026	0.00472	-inf	inf	deg²
8	hrpt	peak		broad_gauss_v	-0.10293	0.01036	-inf	inf	deg²
9	hrpt	peak		broad_gauss_w	0.10766	0.00515	-inf	inf	deg²
10	hrpt	peak		broad_lorentz_y	0.08933	0.00320	-inf	inf	deg
11	hrpt	instrument		twotheta_offset	0.62314	0.00167	-inf	inf	deg
12	hrpt	background	10	y	167.51669	2.03112	-inf	inf
13	hrpt	background	30	y	166.76268	1.47937	-inf	inf
14	hrpt	background	50	y	170.83305	1.08080	-inf	inf
15	hrpt	background	110	y	172.25458	0.96599	-inf	inf
16	hrpt	background	165	y	180.64054	1.27368	-inf	inf

Run Fitting¶

In [67]:

project.analysis.fit()
project.display.fit.results()

project.analysis.fit() project.display.fit.results()

Standard fitting

📋 Using experiment 🔬 'hrpt' for 'single' fitting

🚀 Starting fit process with 'lmfit (leastsq)'...

📈 Goodness-of-fit progress:

	iteration	time (s)	χ²	change / status
1	1	0.05	2.85
2	28	1.71	2.28	19.9% ↓
3	45	2.53	1.62	28.9% ↓
4	62	3.35	1.47	9.6% ↓
5	79	4.17	1.36	7.0% ↓
6	97	5.03	1.29	5.4% ↓
7	200	10.05	1.29
8	204	10.32	1.29

🏆 Best goodness-of-fit (reduced χ²) is 1.29 at iteration 187

✅ Fitting complete.

Saving project 📦 'lbco_hrpt' to '../../../projects/ed_3_lbco_hrpt'

├── 📄 project.cif

├── 📁 structures/

│   └── 📄 lbco.cif

├── 📁 experiments/

│   └── 📄 hrpt.cif

├── 📁 analysis/

│   └── 📄 analysis.cif

└── 📁 reports/

    └── 📄 lbco_hrpt.html

⚙️ Settings used:

	Name	Value	Description
1	max_iterations	1000	Maximum solver iterations.

📋 Least-squares fit results:

	Metric	Value
1	🧪 Minimizer	lmfit
2	✅ Overall status	success
3	⏱️ Fitting time (seconds)	10.32
4	🔁 Iterations	201
5	📏 Goodness-of-fit (reduced χ²)	1.29
6	📏 R-factor (Rf, %)	5.63
7	📏 R-factor squared (Rf², %)	5.27
8	📏 Weighted R-factor (wR, %)	4.41

📈 Refined parameters:

	datablock	category	entry	parameter	units	start	value	s.u.	change
1	lbco	cell		length_a	Å	3.8909	3.8909	0.0000	0.00 % ↓
2	lbco	atom_site	La	adp_iso	Ų	0.5000	0.5051	1216.7409	1.02 % ↑
3	lbco	atom_site	Ba	adp_iso	Ų	0.5000	0.5048	1977.3028	0.96 % ↑
4	lbco	atom_site	Co	adp_iso	Ų	0.5000	0.2371	0.0612	52.59 % ↓
5	lbco	atom_site	O	adp_iso	Ų	0.5000	1.3935	0.0167	178.71 % ↑
6	hrpt	linked_phases	lbco	scale		7.2120	9.1350	0.0641	26.66 % ↑
7	hrpt	peak		broad_gauss_u	deg²	0.0803	0.0816	0.0031	1.63 % ↑
8	hrpt	peak		broad_gauss_v	deg²	-0.1029	-0.1159	0.0067	12.62 % ↑
9	hrpt	peak		broad_gauss_w	deg²	0.1077	0.1204	0.0033	11.88 % ↑
10	hrpt	peak		broad_lorentz_y	deg	0.0893	0.0844	0.0021	5.47 % ↓
11	hrpt	instrument		twotheta_offset	deg	0.6231	0.6226	0.0010	0.09 % ↓
12	hrpt	background	10	y		167.5167	168.5585	1.3671	0.62 % ↑
13	hrpt	background	30	y		166.7627	164.3357	0.9992	1.46 % ↓
14	hrpt	background	50	y		170.8330	166.8881	0.7388	2.31 % ↓
15	hrpt	background	110	y		172.2546	175.4004	0.6571	1.83 % ↑
16	hrpt	background	165	y		180.6405	174.2811	0.9113	3.52 % ↓

• start = parameter value before refinement
• value = refined value from least-squares minimization
• s.u. = standard uncertainty (one sigma), from the covariance matrix
• change = relative change from start, in %; ↑ = increase, ↓ = decrease

⚠️ Red s.u.: exceeds the refined value (consider adding constraints)

Display Pattern¶

In [68]:

project.display.pattern(expt_name='hrpt')

project.display.pattern(expt_name='hrpt')

Loading plot…

In [69]:

project.display.pattern(expt_name='hrpt', x_min=38, x_max=41)

project.display.pattern(expt_name='hrpt', x_min=38, x_max=41)

Loading plot…

Perform Fit 4/5¶

Set Constraints¶

Set aliases for parameters.

In [70]:

project.analysis.aliases.create(
    label='biso_La',
    param=project.structures['lbco'].atom_sites['La'].adp_iso,
)
project.analysis.aliases.create(
    label='biso_Ba',
    param=project.structures['lbco'].atom_sites['Ba'].adp_iso,
)

project.analysis.aliases.create( label='biso_La', param=project.structures['lbco'].atom_sites['La'].adp_iso, ) project.analysis.aliases.create( label='biso_Ba', param=project.structures['lbco'].atom_sites['Ba'].adp_iso, )

Set constraints.

In [71]:

project.analysis.constraints.create(expression='biso_Ba = biso_La')

project.analysis.constraints.create(expression='biso_Ba = biso_La')

Show defined constraints.

In [72]:

project.analysis.constraints.show()

project.analysis.constraints.show()

User defined constraints

	id	expression
1	biso_Ba	biso_Ba = biso_La

Constraints enabled: True

Show free parameters.

In [73]:

project.display.parameters.free()

project.display.parameters.free()

Free parameters for both structures (🧩 data blocks) and experiments (🔬 data blocks)

	datablock	category	entry	parameter	value	uncertainty	min	max	units
1	lbco	cell		length_a	3.89087	0.00004	-inf	inf	Å
2	lbco	atom_site	La	adp_iso	0.50509	1216.74090	-inf	inf	Ų
3	lbco	atom_site	Ba	adp_iso	0.50481	1977.30283	-inf	inf	Ų
4	lbco	atom_site	Co	adp_iso	0.23707	0.06119	-inf	inf	Ų
5	lbco	atom_site	O	adp_iso	1.39354	0.01668	-inf	inf	Ų
6	hrpt	linked_phases	lbco	scale	9.13503	0.06407	-inf	inf
7	hrpt	peak		broad_gauss_u	0.08157	0.00314	-inf	inf	deg²
8	hrpt	peak		broad_gauss_v	-0.11592	0.00672	-inf	inf	deg²
9	hrpt	peak		broad_gauss_w	0.12045	0.00328	-inf	inf	deg²
10	hrpt	peak		broad_lorentz_y	0.08445	0.00215	-inf	inf	deg
11	hrpt	instrument		twotheta_offset	0.62258	0.00104	-inf	inf	deg
12	hrpt	background	10	y	168.55849	1.36709	-inf	inf
13	hrpt	background	30	y	164.33571	0.99917	-inf	inf
14	hrpt	background	50	y	166.88814	0.73884	-inf	inf
15	hrpt	background	110	y	175.40040	0.65706	-inf	inf
16	hrpt	background	165	y	174.28113	0.91128	-inf	inf

Run Fitting¶

In [74]:

project.analysis.fit()
project.display.fit.results()

project.analysis.fit() project.display.fit.results()

Standard fitting

📋 Using experiment 🔬 'hrpt' for 'single' fitting

🚀 Starting fit process with 'lmfit (leastsq)'...

📈 Goodness-of-fit progress:

	iteration	time (s)	χ²	change / status
1	1	0.05	1.29
2	20	0.94	1.29

🏆 Best goodness-of-fit (reduced χ²) is 1.29 at iteration 19

✅ Fitting complete.

Saving project 📦 'lbco_hrpt' to '../../../projects/ed_3_lbco_hrpt'

├── 📄 project.cif

├── 📁 structures/

│   └── 📄 lbco.cif

├── 📁 experiments/

│   └── 📄 hrpt.cif

├── 📁 analysis/

│   └── 📄 analysis.cif

└── 📁 reports/

    └── 📄 lbco_hrpt.html

⚙️ Settings used:

	Name	Value	Description
1	max_iterations	1000	Maximum solver iterations.

📋 Least-squares fit results:

	Metric	Value
1	🧪 Minimizer	lmfit
2	✅ Overall status	success
3	⏱️ Fitting time (seconds)	0.94
4	🔁 Iterations	17
5	📏 Goodness-of-fit (reduced χ²)	1.29
6	📏 R-factor (Rf, %)	5.63
7	📏 R-factor squared (Rf², %)	5.27
8	📏 Weighted R-factor (wR, %)	4.41

📈 Refined parameters:

	datablock	category	entry	parameter	units	start	value	s.u.	change
1	lbco	cell		length_a	Å	3.8909	3.8909	0.0000	0.00 % ↑
2	lbco	atom_site	La	adp_iso	Ų	0.5051	0.5051	0.0278	0.00 % ↓
3	lbco	atom_site	Co	adp_iso	Ų	0.2371	0.2370	0.0564	0.03 % ↓
4	lbco	atom_site	O	adp_iso	Ų	1.3935	1.3935	0.0160	0.00 % ↑
5	hrpt	linked_phases	lbco	scale		9.1350	9.1351	0.0538	0.00 % ↑
6	hrpt	peak		broad_gauss_u	deg²	0.0816	0.0816	0.0031	0.00 % ↑
7	hrpt	peak		broad_gauss_v	deg²	-0.1159	-0.1159	0.0066	0.00 % ↑
8	hrpt	peak		broad_gauss_w	deg²	0.1204	0.1204	0.0032	0.00 % ↑
9	hrpt	peak		broad_lorentz_y	deg	0.0844	0.0844	0.0021	0.00 % ↓
10	hrpt	instrument		twotheta_offset	deg	0.6226	0.6226	0.0010	0.00 % ↑
11	hrpt	background	10	y		168.5585	168.5585	1.3669	0.00 % ↓
12	hrpt	background	30	y		164.3357	164.3357	0.9990	0.00 % ↓
13	hrpt	background	50	y		166.8881	166.8881	0.7386	0.00 % ↓
14	hrpt	background	110	y		175.4004	175.4006	0.6488	0.00 % ↑
15	hrpt	background	165	y		174.2811	174.2812	0.8944	0.00 % ↑

• start = parameter value before refinement
• value = refined value from least-squares minimization
• s.u. = standard uncertainty (one sigma), from the covariance matrix
• change = relative change from start, in %; ↑ = increase, ↓ = decrease

Display Pattern¶

In [75]:

project.display.pattern(expt_name='hrpt')

project.display.pattern(expt_name='hrpt')

Loading plot…

In [76]:

project.display.pattern(expt_name='hrpt', x_min=38, x_max=41)

project.display.pattern(expt_name='hrpt', x_min=38, x_max=41)

Loading plot…

Perform Fit 5/5¶

Set Constraints¶

Set more aliases for parameters.

In [77]:

project.analysis.aliases.create(
    label='occ_La',
    param=project.structures['lbco'].atom_sites['La'].occupancy,
)
project.analysis.aliases.create(
    label='occ_Ba',
    param=project.structures['lbco'].atom_sites['Ba'].occupancy,
)

project.analysis.aliases.create( label='occ_La', param=project.structures['lbco'].atom_sites['La'].occupancy, ) project.analysis.aliases.create( label='occ_Ba', param=project.structures['lbco'].atom_sites['Ba'].occupancy, )

Set more constraints.

In [78]:

project.analysis.constraints.create(
    expression='occ_Ba = 1 - occ_La',
)

project.analysis.constraints.create( expression='occ_Ba = 1 - occ_La', )

Show defined constraints.

In [79]:

project.analysis.constraints.show()

project.analysis.constraints.show()

User defined constraints

	id	expression
1	biso_Ba	biso_Ba = biso_La
2	occ_Ba	occ_Ba = 1 - occ_La

Constraints enabled: True

Set structure parameters to be refined.

In [80]:

project.structures['lbco'].atom_sites['La'].occupancy.free = True

project.structures['lbco'].atom_sites['La'].occupancy.free = True

Show free parameters after selection.

In [81]:

project.display.parameters.free()

project.display.parameters.free()

Free parameters for both structures (🧩 data blocks) and experiments (🔬 data blocks)

	datablock	category	entry	parameter	value	uncertainty	min	max	units
1	lbco	cell		length_a	3.89087	0.00004	-inf	inf	Å
2	lbco	atom_site	La	occupancy	0.50000		-inf	inf
3	lbco	atom_site	La	adp_iso	0.50508	0.02777	-inf	inf	Ų
4	lbco	atom_site	Co	adp_iso	0.23699	0.05643	-inf	inf	Ų
5	lbco	atom_site	O	adp_iso	1.39355	0.01599	-inf	inf	Ų
6	hrpt	linked_phases	lbco	scale	9.13509	0.05380	-inf	inf
7	hrpt	peak		broad_gauss_u	0.08157	0.00310	-inf	inf	deg²
8	hrpt	peak		broad_gauss_v	-0.11593	0.00664	-inf	inf	deg²
9	hrpt	peak		broad_gauss_w	0.12045	0.00325	-inf	inf	deg²
10	hrpt	peak		broad_lorentz_y	0.08445	0.00214	-inf	inf	deg
11	hrpt	instrument		twotheta_offset	0.62258	0.00103	-inf	inf	deg
12	hrpt	background	10	y	168.55849	1.36685	-inf	inf
13	hrpt	background	30	y	164.33569	0.99900	-inf	inf
14	hrpt	background	50	y	166.88808	0.73857	-inf	inf
15	hrpt	background	110	y	175.40056	0.64879	-inf	inf
16	hrpt	background	165	y	174.28124	0.89439	-inf	inf

Run Fitting¶

In [82]:

project.analysis.fit()
project.display.fit.results()
project.display.fit.correlations()

project.analysis.fit() project.display.fit.results() project.display.fit.correlations()

Standard fitting

📋 Using experiment 🔬 'hrpt' for 'single' fitting

🚀 Starting fit process with 'lmfit (leastsq)'...

📈 Goodness-of-fit progress:

	iteration	time (s)	χ²	change / status
1	1	0.05	1.29
2	55	2.51	1.28

🏆 Best goodness-of-fit (reduced χ²) is 1.28 at iteration 54

✅ Fitting complete.

Saving project 📦 'lbco_hrpt' to '../../../projects/ed_3_lbco_hrpt'

├── 📄 project.cif

├── 📁 structures/

│   └── 📄 lbco.cif

├── 📁 experiments/

│   └── 📄 hrpt.cif

├── 📁 analysis/

│   └── 📄 analysis.cif

└── 📁 reports/

    └── 📄 lbco_hrpt.html

⚙️ Settings used:

	Name	Value	Description
1	max_iterations	1000	Maximum solver iterations.

📋 Least-squares fit results:

	Metric	Value
1	🧪 Minimizer	lmfit
2	✅ Overall status	success
3	⏱️ Fitting time (seconds)	2.51
4	🔁 Iterations	52
5	📏 Goodness-of-fit (reduced χ²)	1.28
6	📏 R-factor (Rf, %)	5.61
7	📏 R-factor squared (Rf², %)	5.25
8	📏 Weighted R-factor (wR, %)	4.39

📈 Refined parameters:

	datablock	category	entry	parameter	units	start	value	s.u.	change
1	lbco	cell		length_a	Å	3.8909	3.8909	0.0000	0.00 % ↑
2	lbco	atom_site	La	occupancy		0.5000	0.5840	0.0203	16.81 % ↑
3	lbco	atom_site	La	adp_iso	Ų	0.5051	0.5983	0.0355	18.46 % ↑
4	lbco	atom_site	Co	adp_iso	Ų	0.2370	0.1665	0.0580	29.74 % ↓
5	lbco	atom_site	O	adp_iso	Ų	1.3935	1.3491	0.0192	3.19 % ↓
6	hrpt	linked_phases	lbco	scale		9.1351	8.9057	0.0761	2.51 % ↓
7	hrpt	peak		broad_gauss_u	deg²	0.0816	0.0812	0.0031	0.43 % ↓
8	hrpt	peak		broad_gauss_v	deg²	-0.1159	-0.1154	0.0066	0.48 % ↓
9	hrpt	peak		broad_gauss_w	deg²	0.1204	0.1203	0.0032	0.14 % ↓
10	hrpt	peak		broad_lorentz_y	deg	0.0844	0.0846	0.0021	0.18 % ↑
11	hrpt	instrument		twotheta_offset	deg	0.6226	0.6226	0.0010	0.00 % ↑
12	hrpt	background	10	y		168.5585	168.9780	1.3666	0.25 % ↑
13	hrpt	background	30	y		164.3357	164.0535	0.9992	0.17 % ↓
14	hrpt	background	50	y		166.8881	166.9125	0.7364	0.01 % ↑
15	hrpt	background	110	y		175.4006	175.2699	0.6479	0.07 % ↓
16	hrpt	background	165	y		174.2812	174.5580	0.8935	0.16 % ↑

• start = parameter value before refinement
• value = refined value from least-squares minimization
• s.u. = standard uncertainty (one sigma), from the covariance matrix
• change = relative change from start, in %; ↑ = increase, ↓ = decrease

Loading plot…

Display Pattern¶

In [83]:

project.display.pattern(expt_name='hrpt')

project.display.pattern(expt_name='hrpt')

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In [84]:

project.display.pattern(expt_name='hrpt', x_min=38, x_max=41)

project.display.pattern(expt_name='hrpt', x_min=38, x_max=41)

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Display Structure¶

In [85]:

project.display.structure(struct_name='lbco')

project.display.structure(struct_name='lbco')

Structure 🧩 'lbco' (Atom view type: 'adp')

Loading plot…

drag = rotate
wheel = zoom
right-drag = pan

📊 Report¶

This final section shows how to review the results of the analysis.

By default, HTML report is generated after fitting. Here we also show how to activate generation of CIF, TEX and PDF reports with regular project saves. Keep in mind, that PDF report generation requires additional dependencies and is not that fast to be generated after each fit, so use it with caution. The generated report files will be saved in the reports folder of the project directory.

In [86]:

project.report.cif = True
project.report.tex = True
project.report.pdf = True
project.save()

project.report.cif = True project.report.tex = True project.report.pdf = True project.save()

Saving project 📦 'lbco_hrpt' to '../../../projects/ed_3_lbco_hrpt'

├── 📄 project.cif

├── 📁 structures/

│   └── 📄 lbco.cif

├── 📁 experiments/

│   └── 📄 hrpt.cif

├── 📁 analysis/

│   └── 📄 analysis.cif

└── 📁 reports/

    ├── 📄 lbco_hrpt.cif

    ├── 📄 lbco_hrpt.html

    ├── 📄 tex/lbco_hrpt.tex

    └── 📄 lbco_hrpt.pdf