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2090741942justin
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mp20_stats

Tasks:

Tabular Regression

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The dataset generation failed

Error code:   DatasetGenerationError
Exception:    ArrowInvalid
Message:      Failed to parse string: 'retried_with_two_theta_max_179.99_after_math_domain_error' as a scalar of type double
Traceback:    Traceback (most recent call last):
                File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1837, in _prepare_split_single
                  writer.write_table(table)
                  ~~~~~~~~~~~~~~~~~~^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 765, in write_table
                  self._write_table(pa_table, writer_batch_size=writer_batch_size)
                  ~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 773, in _write_table
                  pa_table = table_cast(pa_table, self._schema)
                File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2369, in table_cast
                  return cast_table_to_schema(table, schema)
                File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2303, in cast_table_to_schema
                  cast_array_to_feature(
                  ~~~~~~~~~~~~~~~~~~~~~^
                      table[name] if name in table_column_names else pa.array([None] * len(table), type=schema.field(name).type),
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                      feature,
                      ^^^^^^^^
                  )
                  ^
                File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 1852, in wrapper
                  return pa.chunked_array([func(chunk, *args, **kwargs) for chunk in array.chunks])
                                           ~~~~^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2143, in cast_array_to_feature
                  return array_cast(
                      array,
                  ...<2 lines>...
                      allow_decimal_to_str=allow_decimal_to_str,
                  )
                File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 1854, in wrapper
                  return func(array, *args, **kwargs)
                File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2006, in array_cast
                  return array.cast(pa_type)
                         ~~~~~~~~~~^^^^^^^^^
                File "pyarrow/array.pxi", line 1147, in pyarrow.lib.Array.cast
                  return _pc().cast(self, target_type, safe=safe,
                File "/usr/local/lib/python3.14/site-packages/pyarrow/compute.py", line 412, in cast
                  return call_function("cast", [arr], options, memory_pool)
                File "pyarrow/_compute.pyx", line 604, in pyarrow._compute.call_function
                File "pyarrow/_compute.pyx", line 399, in pyarrow._compute.Function.call
                  result = GetResultValue(
                File "pyarrow/error.pxi", line 155, in pyarrow.lib.pyarrow_internal_check_status
                  return check_status(status)
                File "pyarrow/error.pxi", line 92, in pyarrow.lib.check_status
                  raise convert_status(status)
              pyarrow.lib.ArrowInvalid: Failed to parse string: 'retried_with_two_theta_max_179.99_after_math_domain_error' as a scalar of type double
              
              The above exception was the direct cause of the following exception:
              
              Traceback (most recent call last):
                File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1369, in compute_config_parquet_and_info_response
                  parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet(
                                                                        ~~~~~~~~~~~~~~~~~~~~~~~~~^
                      builder, max_dataset_size_bytes=max_dataset_size_bytes
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                  )
                  ^
                File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 948, in stream_convert_to_parquet
                  builder._prepare_split(split_generator=splits_generators[split], file_format="parquet")
                  ~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1683, in _prepare_split
                  for job_id, done, content in self._prepare_split_single(
                                               ~~~~~~~~~~~~~~~~~~~~~~~~~~^
                      gen_kwargs=gen_kwargs, job_id=job_id, **_prepare_split_args
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                  ):
                  ^
                File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1869, in _prepare_split_single
                  raise DatasetGenerationError("An error occurred while generating the dataset") from e
              datasets.exceptions.DatasetGenerationError: An error occurred while generating the dataset

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split string	index int64	material_id string	num_peaks int64	min_peak_gap float64	last_peak_2theta float64	max_intensity float64	status string	error null
test	0	mp-10009	250	0.00001	173.199608	100	ok	null
test	1	mp-1218989	115	0.00001	162.76496	100	ok	null
test	2	mp-1225695	58	0.000018	168.684906	100	ok	null
test	3	mp-1220884	377	0.000498	168.279961	100	ok	null
test	4	mp-1224266	637	0.00001	174.219317	100	ok	null
test	5	mp-1002572	307	0.000012	167.739278	100	ok	null
test	6	mp-626680	213	0.00286	171.90968	100	ok	null
test	7	mp-1228956	242	0.002009	175.262546	100	ok	null
test	8	mp-1219335	253	0.002759	173.93181	100	ok	null
test	9	mp-1219027	418	0.001116	177.301162	100	ok	null
test	10	mp-867922	22	1.754803	162.406003	100	ok	null
test	11	mp-4073	63	0.311584	174.027847	100	ok	null
test	12	mp-11131	1,024	0.00037	178.005433	100	ok	null
test	13	mp-1215627	206	0.00001	172.799754	100	ok	null
test	14	mp-1223834	102	0.007872	162.528395	100	ok	null
test	15	mp-1516449	38	1.061436	176.881327	100	ok	null
test	16	mp-1225183	235	0.018243	172.787752	100	ok	null
test	17	mp-1094830	359	0.00177	170.260542	100	ok	null
test	18	mp-849335	482	0.003223	175.94879	100	ok	null
test	19	mp-758558	305	0.001649	173.510081	100	ok	null
test	20	mp-1207672	147	0.00001	169.748696	100	ok	null
test	21	mp-2452	233	0.001933	170.845977	100	ok	null
test	22	mp-12398	152	0.00001	174.523621	100	ok	null
test	23	mp-1101094	178	0.001083	177.792299	100	ok	null
test	24	mp-1218090	110	0.00001	171.944552	100	ok	null
test	25	mp-972370	33	1.18861	170.806339	100	ok	null
test	26	mp-1224851	134	0.001126	170.09656	100	ok	null
test	27	mp-1222864	559	0.002417	179.303401	100	ok	null
test	28	mp-1189226	153	0.003788	169.843094	100	ok	null
test	29	mp-1225753	544	0.000473	175.059751	100	ok	null
test	30	mp-3833	118	0.000011	174.895323	100	ok	null
test	31	mp-1187801	149	0.00001	171.536073	100	ok	null
test	32	mp-1221513	265	0.001119	172.246375	100	ok	null
test	33	mp-9029	300	0.004249	179.059729	100	ok	null
test	34	mp-1206059	60	0.643638	166.670514	100	ok	null
test	35	mp-602328	1,081	0.000311	177.251974	100	ok	null
test	36	mp-1113597	71	0.54528	168.237563	100	ok	null
test	37	mp-16965	441	0.001663	178.08642	100	ok	null
test	38	mp-568005	47	2.071008	161.797951	100	ok	null
test	39	mp-1226317	439	0.000146	176.659727	100	ok	null
test	40	mp-1187379	146	0.00001	168.847768	100	ok	null
test	41	mp-1205580	220	0.001351	170.610689	100	ok	null
test	42	mp-1190090	442	0.001841	178.941347	100	ok	null
test	43	mp-867114	21	1.884386	156.535361	100	ok	null
test	44	mp-1078849	147	0.00001	175.376236	100	ok	null
test	45	mp-1212903	292	0.002045	177.006616	100	ok	null
test	46	mp-1183241	117	0.061623	162.061449	100	ok	null
test	47	mp-505312	205	0.011824	176.351323	100	ok	null
test	48	mp-768203	162	0.003527	171.726726	100	ok	null
test	49	mp-863742	25	1.398239	158.800444	100	ok	null
test	50	mp-1025128	83	0.000011	171.286299	100	ok	null
test	51	mp-1208345	548	0.000622	176.897817	100	ok	null
test	52	mp-985296	26	0.217822	156.570354	100	ok	null
test	53	mp-625409	357	0.000024	175.499706	100	ok	null
test	54	mp-1178005	665	0.000538	175.592427	100	ok	null
test	55	mp-1184723	128	0.00001	168.521512	100	ok	null
test	56	mp-1079498	156	0.05649	172.318968	100	ok	null
test	57	mp-643047	177	0.00001	175.193931	100	ok	null
test	58	mp-1183742	229	0.00001	175.664992	100	ok	null
test	59	mp-1077904	420	0.00029	175.501135	100	ok	null
test	60	mp-12748	159	0.000011	177.317549	100	ok	null
test	61	mp-1225266	423	0.000357	178.684736	100	ok	null
test	62	mp-1206085	449	0.000182	178.923718	100	ok	null
test	63	mp-34127	184	0.00001	171.203438	100	ok	null
test	64	mp-555560	211	0.029957	173.820995	100	ok	null
test	65	mp-1079397	151	0.00502	177.637572	100	ok	null
test	66	mp-1187511	22	1.745578	160.696973	100	ok	null
test	67	mp-1205770	156	0.00001	172.55309	100	ok	null
test	68	mp-1279484	287	0.002451	176.231216	100	ok	null
test	69	mp-1111218	65	0.591487	168.923197	100	ok	null
test	70	mp-972063	113	0.00001	172.097983	100	ok	null
test	71	mp-1520921	1,221	0.000204	178.328374	100	ok	null
test	72	mp-1205683	67	0.579807	169.538231	100	ok	null
test	73	mp-1220892	263	0.00001	172.691817	100	ok	null
test	74	mp-1025331	158	0.005911	175.171223	100	ok	null
test	75	mp-978949	37	2.625156	165.873716	100	ok	null
test	76	mp-568802	1,425	0.000187	178.422786	100	ok	null
test	77	mp-567510	80	0.000011	172.853276	100	ok	null
test	78	mp-1224282	349	0.000011	161.794483	100	ok	null
test	79	mp-1212739	165	0.00001	165.203844	100	ok	null
test	80	mp-1184270	35	1.127596	165.424421	100	ok	null
test	81	mp-1102452	230	0.001832	176.764046	100	ok	null
test	82	mp-9632	180	0.00001	175.574868	100	ok	null
test	83	mp-972640	30	1.306409	156.232588	100	ok	null
test	84	mp-1223856	296	0.00001	168.876664	100	ok	null
test	85	mp-1025222	104	0.021074	161.867553	100	ok	null
test	86	mp-1190224	437	0.000506	176.542827	100	ok	null
test	87	mp-1077536	108	0.006879	169.073538	100	ok	null
test	88	mp-1215208	94	0.088465	166.311891	100	ok	null
test	89	mp-767409	106	0.05473	172.823578	100	ok	null
test	90	mp-755040	608	0.000199	176.977037	100	ok	null
test	91	mp-1236924	1,210	0.000091	178.429904	100	ok	null
test	92	mp-1224485	1,000	0.000178	178.189522	100	ok	null
test	93	mp-1211616	406	0.00001	176.978183	100	ok	null
test	94	mp-976876	91	0.00001	169.321079	100	ok	null
test	95	mp-1220283	106	0.000513	177.79747	100	ok	null
test	96	mp-1220149	61	0.000011	171.005997	100	ok	null
test	97	mp-983062	50	0.775865	171.92384	100	ok	null
test	98	mp-19755	203	0.00001	174.730588	100	ok	null
test	99	mp-1223853	186	0.00001	165.814834	100	ok	null

End of preview.

MP-20 XRD Statistics

This dataset contains theoretical XRD peak statistics generated from the MP-20 materials dataset using pymatgen.

For each structure, pymatgen.analysis.diffraction.xrd.XRDCalculator generated Cu K-alpha XRD peaks over 2theta = 0-180 deg.

Repository layout

data/
  mp20_xrd_material_stats.csv          # one row per material
  mp20_xrd_peaks.csv.gz                # compressed peak-level table

results/basic/
  mp20_xrd_summary.csv                 # global peak-position summary
  mp20_xrd_threshold_summary.csv       # threshold coverage summary for gap/range decisions
  mp20_xrd_errors.csv                  # empty error table; all materials succeeded

results/intensity/
  mp20_xrd_intensity_threshold_summary.csv
  mp20_xrd_intensity_range_coverage.csv
  mp20_xrd_intensity_smallest_gaps.csv

docs/
  SUMMARY_README.md                    # detailed explanation of the basic summary CSV
  THRESHOLD_SUMMARY_README.md          # detailed explanation of threshold summary CSV
  INTENSITY_STATS_README.md            # detailed explanation of intensity-aware statistics

scripts/
  export_mp20_cifs.py
  analyze_mp20_xrd.py
  summarize_xrd_thresholds.py
  analyze_xrd_intensity_stats.py

Files

File	Description
`data/mp20_xrd_material_stats.csv`	One row per material with peak count, minimum adjacent peak gap, last peak position, and status.
`data/mp20_xrd_peaks.csv.gz`	Compressed peak-level table. One row per XRD peak with material id, peak index, 2theta, and relative intensity.
`results/basic/mp20_xrd_summary.csv`	Global quantiles for adjacent peak gaps, per-material minimum gaps, last peak positions, and peak counts.
`results/basic/mp20_xrd_threshold_summary.csv`	Threshold coverage statistics for choosing XRD vector bin size and 2theta range.
`results/basic/mp20_xrd_errors.csv`	Empty error table; all 45229 materials completed successfully.
`scripts/export_mp20_cifs.py`	Safely exports CIF strings from the source `.pt` files using restricted `torch.load(weights_only=True)`.
`scripts/analyze_mp20_xrd.py`	Generates XRD peak lists and summary statistics.
`scripts/summarize_xrd_thresholds.py`	Computes additional threshold statistics.

Important columns

`mp20_xrd_material_stats.csv`

split: source split, one of train, valid, test
index: index within the split file
material_id: MP material id
num_peaks: number of generated theoretical XRD peaks
min_peak_gap: minimum adjacent peak spacing in degrees 2theta
last_peak_2theta: largest peak position in degrees 2theta
max_intensity: maximum relative intensity
status: calculation status
error: note or error message

`mp20_xrd_peaks.csv.gz`

split
index
material_id
peak_index
two_theta: peak position in degrees 2theta
intensity: pymatgen relative intensity

Key results

Materials: 45229
Successful XRD calculations: 45229
Total generated peaks: 12760452
XRD range: 0-180 deg 2theta
Wavelength: CuKa
Global minimum adjacent peak gap: 1.0000004e-05 deg
All adjacent peak gap median: 0.15358 deg
Last peak position median: 173.40 deg
Last peak position q99: 179.40 deg
Last peak position max: 179.98 deg

Suggested discretization

A practical default for ML vectorization is:

2theta range: 0-180 deg
bin size: 0.01 deg
vector length: 18000

The exact global minimum peak spacing is too small to use directly as a bin width. It would produce about 18 million bins over 0-180 deg. A 0.01 deg bin width is a practical compromise between preserving close peaks and keeping vector length manageable.

Boundary note

One structure, mp-622209, triggered a pymatgen floating-point edge case when the upper bound was exactly 180 deg. It was successfully recomputed with 179.99 deg and is marked in mp20_xrd_material_stats.csv.

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Total file size:

282 MB