license: other
task_categories:
- text-generation
- tabular-regression
tags:
- materials-science
- crystal-structure
- materials-project
- parquet
pretty_name: CrystalReasoner MP Data
CrystalReasoner-MP
This dataset contains the Materials Project-derived reference table used by CrystalReasoner for crystal-structure generation, property-conditioned prompts, and evaluation. The file is stored as a Parquet export of the project shelve database so it can be downloaded and reconstructed locally.
Files
MP_shelve.parquet: Parquet export of the reference data table.
Dataset Fields
The current Parquet file contains 200290 rows. These columns are from Materials Project:
material_id
structure
energy_above_hull
formation_energy_per_atom
is_stable
band_gap
is_metal
efermi
homogeneous_poisson
description
formula_pretty
and these columns are from our MLIP:
bulk_modulus
shear_modulus
thermal_expansion_300k
The structure column is serialized in the project simple-crystal text format. Some property columns may contain JSON-serialized values or missing values, depending on data availability.
Usage
Download the Parquet file and place it at the expected project path:
from huggingface_hub import hf_hub_download
path = hf_hub_download(
repo_id="CrystalReasoner/CrystalReasoner-MP",
repo_type="dataset",
filename="MP_shelve.parquet",
local_dir="assets/MP",
)
print(path)
Then recreate the shelve database used by the training and evaluation code:
python scripts/parquet_to_shelve.py
The reconstructed assets/MP/MP_shelve database is used by the training datasets, generation code, and ground-truth evaluation metrics.
License
This dataset is derived from the Materials Project database.
Please refer to the Materials Project Terms of Use: https://next-gen.materialsproject.org/about/terms