datasets
Training and evaluation data, with the modality, task and licence stated up front. Listed live from the Hugging Face Hub.
LeMat-Bulk-MLIP-Hull
LeMat-Bulk MLIP Hull Reference Datasets
This dataset contains materials close to the convex hull computed using various ML interatomic potentials (MLIPs).
Dataset Splits
all: Contains ALL materials with hull energies for all MLIPs (no threshold filtering)
dft, orb, uma, mace_mp, mace_omat: Materials within 0.001 eV/atom of respective hulls
Energy Types
dft: DFT reference energies
orb: ORB model energies
uma: UMA model energies
mace_mp: MACE-MP model energies… See the full description on the dataset page: https://huggingface.co/datasets/LeMaterial/LeMat-Bulk-MLIP-Hull.mlip-stack-docker
MLIP Stack Docker (CPU)
Ready-to-run Docker image bundling five machine-learning interatomic potential (MLIP) stacks in isolated conda environments. Built for CPU-only machines (no CUDA required). All environments use Python 3.11.
Env name
Stack
Key packages
grace
GRACE (tensorpotential)
tensorflow
nequip
NequIP / Allegro
nequip, torch 2.12 (cpu)
esen
eSEN (fairchem)
fairchem-core, torch 2.4.1 (cpu), torch_scatter/sparse
tace2
TACE
tace (git pin), torch 2.13… See the full description on the dataset page: https://huggingface.co/datasets/Seanmonami/mlip-stack-docker.LeMat-Bulk-MLIP-Hull-AllDAS_MLIP_CoSb_MgSb
Cite this dataset Yang, H., Zhu, Y., Dong, E., Wu, Y., Yang, J., and Zhang, W. DAS MLIP CoSb MgSb. ColabFit, 2023. https://doi.org/10.60732/d28a2c1d
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_eyo7scxvrfq0_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/DAS_MLIP_CoSb_MgSb.LeMat-Bulk-MLIP-Formation-Energiesmlip-lr-benchmarks