Upload dataset
Browse files- README.md +8 -4
- compatible_pbe/{train-00000-of-00019.parquet → train-00000-of-00018.parquet} +2 -2
- compatible_pbe/{train-00002-of-00019.parquet → train-00001-of-00018.parquet} +2 -2
- compatible_pbe/{train-00003-of-00019.parquet → train-00002-of-00018.parquet} +2 -2
- compatible_pbe/train-00003-of-00018.parquet +3 -0
- compatible_pbe/train-00004-of-00018.parquet +3 -0
- compatible_pbe/train-00004-of-00019.parquet +0 -3
- compatible_pbe/train-00005-of-00018.parquet +3 -0
- compatible_pbe/{train-00005-of-00019.parquet → train-00006-of-00018.parquet} +2 -2
- compatible_pbe/train-00006-of-00019.parquet +0 -3
- compatible_pbe/{train-00001-of-00019.parquet → train-00007-of-00018.parquet} +2 -2
- compatible_pbe/train-00007-of-00019.parquet +0 -3
- compatible_pbe/train-00008-of-00018.parquet +3 -0
- compatible_pbe/train-00008-of-00019.parquet +0 -3
- compatible_pbe/train-00009-of-00018.parquet +3 -0
- compatible_pbe/train-00009-of-00019.parquet +0 -3
- compatible_pbe/train-00010-of-00018.parquet +3 -0
- compatible_pbe/train-00010-of-00019.parquet +0 -3
- compatible_pbe/train-00011-of-00018.parquet +3 -0
- compatible_pbe/train-00011-of-00019.parquet +0 -3
- compatible_pbe/train-00012-of-00018.parquet +3 -0
- compatible_pbe/train-00012-of-00019.parquet +0 -3
- compatible_pbe/train-00013-of-00018.parquet +3 -0
- compatible_pbe/train-00013-of-00019.parquet +0 -3
- compatible_pbe/train-00014-of-00018.parquet +3 -0
- compatible_pbe/train-00014-of-00019.parquet +0 -3
- compatible_pbe/train-00015-of-00018.parquet +3 -0
- compatible_pbe/train-00015-of-00019.parquet +0 -3
- compatible_pbe/{train-00018-of-00019.parquet → train-00016-of-00018.parquet} +2 -2
- compatible_pbe/train-00016-of-00019.parquet +0 -3
- compatible_pbe/train-00017-of-00018.parquet +3 -0
- compatible_pbe/train-00017-of-00019.parquet +0 -3
README.md
CHANGED
@@ -39,6 +39,8 @@ dataset_info:
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sequence: float64
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- name: energy
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dtype: float64
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- name: magnetic_moments
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sequence: float64
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- name: forces
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@@ -46,6 +48,8 @@ dataset_info:
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sequence: float64
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- name: total_magnetization
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dtype: 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: int32
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splits:
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num_bytes:
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num_examples:
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download_size:
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dataset_size:
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- config_name: compatible_pbesol
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features:
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- name: elements
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sequence: 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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sequence: float64
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- name: forces
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sequence: float64
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- name: total_magnetization
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dtype: float64
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sequence: float64
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dtype: int32
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splits:
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num_bytes: 8719341729
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num_examples: 5370198
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download_size: 3135690268
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dataset_size: 8719341729
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- config_name: compatible_pbesol
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features:
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- name: elements
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