Upload dataset
Browse files- README.md +62 -0
- data/dft-00000-of-00001.parquet +3 -0
README.md
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# LeMat-Bulk MLIP Hull Reference Datasets
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This dataset contains materials close to the convex hull computed using various ML interatomic potentials (MLIPs).
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---
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configs:
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- config_name: default
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data_files:
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- split: orb_direct_20
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path: data/orb_direct_20-*
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- split: orb_conserv_inf
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path: data/orb_conserv_inf-*
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- split: mace_mp
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path: data/mace_mp-*
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- split: uma
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path: data/uma-*
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- split: dft
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path: data/dft-*
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- split: mace_omat
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path: data/mace_omat-*
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dataset_info:
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features:
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- name: immutable_id
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dtype: string
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- name: energy
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dtype: float32
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- name: nsites
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dtype: int32
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- name: species_at_sites
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sequence: string
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- name: e_above_hull
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dtype: float64
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- name: true_energy
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dtype: float64
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- name: orb_direct_20_energy
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dtype: float32
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- name: orb_conserv_inf_energy
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dtype: float32
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- name: uma_energy
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dtype: float32
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- name: mace_mp_energy
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dtype: float32
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- name: mace_omat_energy
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dtype: float32
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splits:
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- name: orb_direct_20
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num_bytes: 24528166
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num_examples: 163735
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- name: orb_conserv_inf
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num_bytes: 28688041
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num_examples: 194240
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- name: mace_mp
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num_bytes: 30517735
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num_examples: 204976
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- name: uma
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num_bytes: 25822067
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num_examples: 173441
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- name: dft
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num_bytes: 21737391
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num_examples: 144127
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- name: mace_omat
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num_bytes: 22780599
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num_examples: 168458
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download_size: 68396747
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dataset_size: 154073999
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---
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# LeMat-Bulk MLIP Hull Reference Datasets
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This dataset contains materials close to the convex hull computed using various ML interatomic potentials (MLIPs).
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data/dft-00000-of-00001.parquet
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version https://git-lfs.github.com/spec/v1
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oid sha256:aa433804aa8ffb8d4870e0ba004c6520560b9bdad3f30ff6451ed555625ba49a
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size 9431725
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