Upload dataset
Browse files- README.md +63 -1
- compatible_pbesol/train-00000-of-00037.parquet +3 -0
- compatible_pbesol/train-00001-of-00037.parquet +3 -0
- compatible_pbesol/train-00002-of-00037.parquet +3 -0
- compatible_pbesol/train-00003-of-00037.parquet +3 -0
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- compatible_pbesol/train-00011-of-00037.parquet +3 -0
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README.md
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---
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dataset_info:
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-
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features:
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- name: elements
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sequence: string
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num_examples: 116350016
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download_size: 75586615189
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dataset_size: 327877868482
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configs:
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- config_name: compatible_pbe
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data_files:
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- split: train
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path: compatible_pbe/train-*
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---
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---
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dataset_info:
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- config_name: compatible_pbe
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features:
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- name: elements
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sequence: string
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num_examples: 116350016
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download_size: 75586615189
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dataset_size: 327877868482
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- config_name: compatible_pbesol
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features:
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- name: elements
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sequence: string
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- name: nsites
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dtype: int32
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- name: chemical_formula_anonymous
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dtype: string
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- name: chemical_formula_reduced
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dtype: string
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- name: chemical_formula_descriptive
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dtype: string
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- name: nelements
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dtype: int8
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- name: dimension_types
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sequence: int8
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- name: nperiodic_dimensions
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dtype: int8
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- name: lattice_vectors
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sequence:
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sequence: float64
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- name: immutable_id
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dtype: string
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- name: cartesian_site_positions
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sequence:
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sequence: float64
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- name: species
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dtype: string
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- name: species_at_sites
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sequence: string
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- name: last_modified
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dtype: string
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- name: elements_ratios
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sequence: float64
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- name: stress_tensor
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sequence:
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sequence: float64
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- name: energy
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dtype: float64
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- name: forces
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sequence:
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sequence: float64
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- name: functional
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dtype: string
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- name: cross_compatibility
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dtype: bool
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- name: id
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dtype: string
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- name: relaxation_step
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dtype: int32
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- name: relaxation_number
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dtype: int32
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splits:
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- name: train
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num_bytes: 18416093323
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num_examples: 5276643
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download_size: 3623906332
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dataset_size: 18416093323
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configs:
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- config_name: compatible_pbe
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data_files:
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- split: train
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path: compatible_pbe/train-*
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- config_name: compatible_pbesol
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data_files:
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- split: train
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path: compatible_pbesol/train-*
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---
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