configs:
- config_name: default
data_files:
- split: train
path: Dataset_A_MatterGen_Reproduction.parquet
- config_name: no_lanthanoids
data_files:
- split: train
path: Dataset_A_No_Lanthanoids.parquet
- config_name: extension
data_files:
- split: train
path: Dataset_B_Extension.parquet
Le-Mat-Bulk_matgen_constrained
This repository contains preprocessed datasets from the LeMat-Bulk dataset prepared for MatterGen-style retraining.
🚀 Loading the Dataset
Since this repository is public, you can load the dataset subsets directly without authentication using the Hugging Face datasets library:
from datasets import load_dataset
# Load Default (Dataset A)
dataset_a = load_dataset("youssefsassi/Le-Mat-Bulk_matgen_constrained", name="default")
# Load No Lanthanoids
dataset_no_lan = load_dataset("youssefsassi/Le-Mat-Bulk_matgen_constrained", name="no_lanthanoids")
# Load Extension (Dataset B)
dataset_b = load_dataset("youssefsassi/Le-Mat-Bulk_matgen_constrained", name="extension")
🛠️ Generation Procedure and Filter Counts
To save computation time (since pymatgen and spglib primitive structure standardization are highly expensive CPU operations), the pipeline performs primitivization only once on the broader Dataset B superset (which uses looser constraints). The stricter Dataset A and its subsets are then derived directly from the pre-primitivized Dataset B.
Step-by-Step Preprocessing Flow:
- Joined Inputs: Loads and joins the structures from
LeMaterial/LeMat-Bulk(configcompatible_pbe) and DFT hulls fromLeMaterial/LeMat-Bulk-DFT-Hull-Allonimmutable_id. - Element Exclusions: Excludes noble gases, Technetium (
Tc), Promethium (Pm), and elements with atomic numbers greater than 84 (> Po). - DFT Hull Pre-filtering:
- Dataset B filter:
dft_hull <= 0.15 - Dataset A filter:
dft_hull <= 0.10
- Dataset B filter:
- Primitivization (Symmetry Standardization):
- Performed on the Dataset B candidates. Spglib standardizes the structures and obtains primitive cells.
- Post-primitive Site Filtering:
- Applies the site count filter
nsites <= 40on Dataset B's standardized primitive cells.
- Applies the site count filter
- Deduplication:
- Removes any duplicate entries to produce the final Dataset B (Extension).
- Derivation of Dataset A (MatterGen Reproduction):
- Applies stricter filters to the deduplicated Dataset B primitive superset:
dft_hull <= 0.10andnsites <= 20.
- Applies stricter filters to the deduplicated Dataset B primitive superset:
- Derivation of Dataset A No Lanthanoids:
- Derived from the finalized Dataset A by removing all Lanthanoids (
La,Ce,Pr,Nd,Sm,Eu,Gd,Tb,Dy,Ho,Er,Tm,Yb,Lu).
- Derived from the finalized Dataset A by removing all Lanthanoids (
📐 Primitive Structure Standardization Statistics
Symmetry standardization using spglib and pymatgen's SpacegroupAnalyzer was run to reduce structures to their standard primitive form. By comparing the site counts (nsites) before and after the standardization pass, we find the following ratios of structures that were already primitive (i.e., their site counts remained unchanged):
- Dataset B (Extension):
- Total matched structures: 1,664,351
- Already primitive before standardization: 1,639,324
- Ratio: 98.50%
- Dataset A (MatterGen):
- Total matched structures: 1,181,982
- Already primitive before standardization: 1,165,630
- Ratio: 98.62%
This indicates that ~98.5% of the LeMat-Bulk structures matching our initial constraints were already in their primitive standardized representation, with only ~1.5% being conventional cells that standard-reduced to a smaller site count.
📊 Detailed Filtering and Exclusion Statistics
Step-Wise Preprocessing Pipeline Counts:
| Dataset / Subset | Preprocessing Step | Row Count | Details |
|---|---|---|---|
| All | Joined Input (Initial) | 5,335,286 | Initial raw join on immutable_id |
| All | After Element Exclusions | 4,426,249 | Excluded noble gases, Tc, Pm, and Z > 84 |
| Dataset B (Candidate) | After DFT Hull Filtering | 1,699,744 | Cutoff: dft_hull <= 0.15 |
| Dataset B (Candidate) | Primitivization Success | 1,699,744 | Standardized primitive cells (0 failures) |
| Dataset B (Candidate) | After Post-primitive nsites Filter |
1,664,358 | Cutoff: post-primitive nsites <= 40 |
| Dataset B (Extension) | Final Deduplicated Output | 1,664,351 | Final Dataset B count |
| Dataset A | Primitive Superset Input | 1,664,351 | Input from finalized Dataset B |
| Dataset A (MatterGen) | Final Derived Output | 1,181,982 | Stricter filters: dft_hull <= 0.10 and nsites <= 20 |
| Dataset A (No Lanthanoids) | Final Derived Output | 611,142 | Excluded 14 Lanthanoids from Dataset A |
Step-Wise Element Exclusions Simulation (Initial Join):
When processing the initial raw joined dataset of 5,335,265 rows:
- Exclude Noble Gases (Ar, He, Kr, Ne, Rn, Xe):
- Dropped: 280 rows
- Remaining: 5,334,985 rows
- Exclude MatterGen Excluded Elements (Pm, Tc):
- Dropped: 368,159 rows
- Remaining: 4,966,826 rows
- Exclude Z > 84 elements:
- Dropped: 540,598 rows
- Remaining: 4,426,228 rows (Total Baseline Excluded dropped: 909,037 rows)
Specific Excluded Element Occurrences in Joined Structures:
The number of structures in the initial joined dataset containing each of the excluded/ablation elements (sorted by occurrence count):
| Element Group | Element | Row Count | % of Joined |
|---|---|---|---|
| Lanthanoids | La | 282,978 | 5.3039% |
| MatterGen Excluded | Pm | 201,275 | 3.7725% |
| Lanthanoids | Nd | 199,001 | 3.7299% |
| Lanthanoids | Dy | 196,523 | 3.6835% |
| Lanthanoids | Pr | 196,414 | 3.6814% |
| Lanthanoids | Sm | 196,112 | 3.6758% |
| Lanthanoids | Tb | 195,823 | 3.6704% |
| Lanthanoids | Ho | 193,884 | 3.6340% |
| Lanthanoids | Tm | 189,611 | 3.5539% |
| Lanthanoids | Er | 188,347 | 3.5302% |
| MatterGen Excluded | Tc | 168,798 | 3.1638% |
| Z > 84 | Ac | 159,246 | 2.9848% |
| Lanthanoids | Ce | 130,640 | 2.4486% |
| Z > 84 | Th | 121,488 | 2.2771% |
| Z > 84 | Pu | 109,016 | 2.0433% |
| Z > 84 | Pa | 95,786 | 1.7953% |
| Z > 84 | U | 66,848 | 1.2529% |
| Lanthanoids | Lu | 61,123 | 1.1456% |
| Lanthanoids | Gd | 60,788 | 1.1394% |
| Z > 84 | Np | 59,124 | 1.1082% |
| Lanthanoids | Eu | 33,606 | 0.6299% |
| Lanthanoids | Yb | 10,032 | 0.1880% |
| Noble Gases | Xe | 215 | 0.0040% |
| Noble Gases | Kr | 29 | 0.0050% |
| Noble Gases | He | 19 | 0.0004% |
| Noble Gases | Ar | 10 | 0.0002% |
| Noble Gases | Ne | 7 | 0.0001% |
⚛️ Atom Type (Element) Frequencies
The overall atom occurrences (by total count across all sites in the joined dataset) for all 89 unique elements present in the structures:
- O: 466,021
- Li: 325,150
- Se: 315,703
- Cu: 311,939
- In: 309,555
- Tl: 306,728
- Zn: 306,426
- Ag: 303,354
- Te: 302,900
- Mg: 299,780
- Au: 290,434
- Cd: 286,238
- Ni: 285,705
- Y: 284,036
- La: 282,978
- Hg: 282,741
- Pd: 273,467
- Pt: 271,824
- Al: 269,539
- S: 264,889
- Sc: 256,428
- Ga: 255,553
- Co: 252,470
- P: 251,653
- As: 247,732
- Pb: 242,001
- Si: 238,068
- N: 237,804
- Sb: 233,741
- Rh: 232,227
- Ir: 232,066
- Sn: 229,583
- Cl: 229,435
- K: 229,055
- Ba: 221,147
- Br: 219,288
- Ca: 218,521
- Sr: 218,021
- Fe: 217,204
- Ge: 214,440
- Na: 213,838
- Zr: 202,165
- Pm: 201,275
- Nd: 199,001
- Dy: 196,523
- Pr: 196,414
- Sm: 196,112
- Tb: 195,823
- Ho: 193,884
- Tm: 189,611
- Er: 188,347
- Mn: 187,062
- Ru: 182,009
- Rb: 179,613
- H: 176,728
- I: 175,575
- Bi: 173,363
- Os: 172,771
- Tc: 168,798
- F: 167,288
- Ta: 166,574
- Mo: 160,262
- Be: 160,154
- Ac: 159,246
- W: 149,643
- Re: 148,063
- Cr: 146,883
- Cs: 143,895
- Hf: 142,792
- C: 141,806
- B: 137,847
- Nb: 131,949
- Ce: 130,640
- Ti: 126,835
- Th: 121,488
- Pu: 109,016
- V: 108,048
- Pa: 95,786
- U: 66,848
- Lu: 61,123
- Gd: 60,788
- Np: 59,124
- Eu: 33,606
- Yb: 10,032
- Xe: 215
- Kr: 29
- He: 19
- Ar: 10
- Ne: 7
Dataset Subsets Summary
default(Dataset A - MatterGen Reproduction): 1,181,982 rows.no_lanthanoids(Dataset A Robustness Subset): 611,142 rows.extension(Dataset B): 1,664,351 rows.