Read rp, rwp, convergence_flag and per-phase mass and volume fractions from a refine_xrd result, and why goodness of fit is always null for this tool.

Each operation returns structured JSON — simulated or fitted patterns, refined cell parameters, R-factors, phase fractions, or PDF curves. These let you judge how well a structure fits your data, quantify phases, and compare patterns against experimental measurements.

Interpreting PyWPEM outputs

Each operation returns a structured JSON result with operation-specific fields plus shared metadata.

simulate_xrd output

Field	Type	Description
`peak_count`	integer	Number of peaks in the simulated pattern
`two_theta_min` / `two_theta_max`	number	Angular range of the pattern
`formula`	string \| null	Structure formula, if extracted from the CIF
`space_group`	string \| null	Space group, if extracted from the CIF
`wavelength_used`	number[]	Wavelength(s) actually used for the simulation
`grain_size_nm`	number \| null	Grain size used for peak broadening, if set
`pattern_csv_url`	string \| null	S3 URL to the simulated pattern CSV
`peaks_csv_url`	string \| null	S3 URL to the peak list
`plot_url`	string \| null	S3 URL to a pattern plot

refine_xrd output

Field	Type	Description
`rp`	number \| null	Profile R-factor (%), computed from the fit. `null` when it couldn't be computed — check `metrics_available`
`rwp`	number \| null	Weighted profile R-factor (%), computed from the fit. `null` when it couldn't be computed — check `metrics_available`
`gof`	null	Goodness of fit / chi² is not computed — always `null`
`metrics_available`	boolean	`false` when one or more of `rp`/`rwp` couldn't be computed for this fit
`metrics_unavailable_reason`	string \| null	Why a metric is missing, set when `metrics_available` is `false`
`iterations_completed`	integer	Number of refinement iterations actually run, read from the solver
`convergence_flag`	integer	1 = converged, 2 = epsilon limit, 3 = max iterations, 4 = lock limit — read from the solver
`convergence_message`	string	Human-readable convergence status, read from the solver
`phases`	array	Per-phase results (one entry per item in the request's `phases`)
`phases[].name`	string	Phase identifier
`phases[].initial_lattice` / `phases[].refined_lattice`	object	Lattice constants before and after refinement
`phases[].mass_fraction` / `phases[].volume_fraction`	number \| null	Phase fractions, for multi-phase refinements
`phases[].peak_count`	integer	Peaks attributed to this phase
`computation_time`	string	Wall-clock time for the refinement
`fitted_profile_url` / `residual_plot_url`	string \| null	S3 URLs to the fitted profile and residual plot
`peak_params_url`	string \| null	S3 URL to fitted peak parameters

A single refine_xrd call with two or more entries in phases returns multi-phase results — there's no separate multi-phase operation.

R-factor interpretation

R_wp	Quality
< 5%	Excellent refinement
5-10%	Good refinement
10-15%	Acceptable (may need improvement)
> 15%	Poor fit (check model or data)

This tool doesn't compute goodness-of-fit / chi² — gof is always null. Judge refinement quality from rwp and convergence_flag, and check residual_plot_url for systematic deviations.

fit_background output

Field	Type	Description
`variance`	number	Estimated background variance — feed this into `refine_xrd`'s `variance` parameter
`background_points_count`	integer	Number of background points used
`background_csv_url` / `no_background_csv_url`	string \| null	Background and background-subtracted CSVs
`plot_url`	string \| null	Diagnostic plot
`mean_background` / `std_background`	number \| null	Background statistics

fit_amorphous output

Field	Type	Description
`num_components`	integer	Number of Gaussian components fit
`components`	array	Per-component `position_2theta`, `sigma`, `amplitude`, `area`
`total_amorphous_fraction`	number \| null	Estimated amorphous fraction
`amorphous_csv_url` / `components_csv_url` / `plot_url`	string \| null	Result artifacts

fit_xps output

Field	Type	Description
`rp` / `rwp`	number	Fit R-factors
`iterations_completed`	integer	Iterations run
`peaks`	array	Per-peak `atom`, `orbital`, `binding_energy`, `area`, `fwhm`, `lorentzian_fraction`
`elemental_composition`	object \| null	Composition derived from the fit
`fitted_profile_url` / `peak_params_url` / `plot_url`	string \| null	Result artifacts

fit_exafs output

Field	Type	Description
`coordination_shells`	array	Per-shell `shell_number`, `r_angstrom`, `coordination_number`, `debye_waller`
`first_shell_distance`	number \| null	Nearest-neighbor distance
`fft_plot_url` / `wavelet_plot_url`	string \| null	Transform plots

Downloading artifacts

CSV/JSON exports: Available from the job result panel
Plot images: Pattern plots are auto-generated for visual inspection
S3 artifacts: Linked in result metadata for programmatic access

⚠︎ Exact result field names may vary slightly by operation and are subject to change on the backend — treat this page as a guide and check a live job result for the authoritative shape.

Interpreting PyWPEM outputs