Upload dataset
#9
by dts-entalpic - opened
README.md
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---
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license: cc-by-4.0
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tags:
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---
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# LeMat-Rho
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---
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license: cc-by-4.0
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tags:
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- materials-science
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- dft
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- charge-density
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- r2scan
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- bader
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- crystal-structure
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dataset_info:
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config_name: adaptive-grid
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features:
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- name: elements
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list: 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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list: 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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list:
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list: 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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list:
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list: 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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list: 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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list: float64
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- name: stress_tensor
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list:
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list: float64
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- name: energy
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dtype: float64
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- name: energy_corrected
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dtype: float64
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- name: magnetic_moments
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list: float64
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- name: forces
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list:
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list: float64
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- name: total_magnetization
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dtype: float64
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- name: charges
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list: float64
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- name: dos_ef
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dtype: 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: bawl_fingerprint
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dtype: string
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- name: space_group_it_number
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dtype: int32
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- name: compressed_charge_density
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dtype: string
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- name: compressed_aeccar0
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dtype: string
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- name: compressed_aeccar1
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dtype: string
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- name: compressed_aeccar2
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dtype: string
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- name: charge_density_grid_shape
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list: int32
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- name: bader_charges
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list: float64
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- name: bader_atomic_volume
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list: float64
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- name: ddec6_charges
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list: float64
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splits:
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- name: train
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num_bytes: 81439508524
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num_examples: 69117
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download_size: 51563858464
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dataset_size: 81439508524
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configs:
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- config_name: adaptive-grid
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data_files:
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- split: train
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path: adaptive-grid/train-*
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- config_name: default
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data_files:
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- split: train
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path: data/train-*
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---
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# LeMat-Rho
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