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PO_7899223062590412787261882
7899223062590412787261882075765833924132067814046655281272618081436246273387252830188115007587612954691986335228380495271326201970508752422028551719504406
2025-07-29T11:59:30
DS_bkm2tahmkd0o_0
1
ChIMES
DFT-PBE
-1,959.625197
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[ "ChIMES_C-2.0.Small_model_dataset__frame_range_0-24__index_0" ]
null
data/MD/8635/MD_6252150795882661912008635.json
data/MD/5677/MD_2452240083900118720225677.json
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2025-07-29T11:59:30
DS_bkm2tahmkd0o_0
1
ChIMES
DFT-PBE
-1,959.292058
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C216
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216
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[ "ChIMES_C-2.0.Small_model_dataset__frame_range_0-24__index_1" ]
null
data/MD/8635/MD_6252150795882661912008635.json
data/MD/5677/MD_2452240083900118720225677.json
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PO_2457052218026065058977638
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2025-07-29T11:59:30
DS_bkm2tahmkd0o_0
1
ChIMES
DFT-PBE
-1,959.13509
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PO_1252707381392100576156909
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2025-07-29T11:59:30
DS_bkm2tahmkd0o_0
1
ChIMES
DFT-PBE
-1,926.14047
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[ "ChIMES_C-2.0.Small_model_dataset__frame_range_0-24__index_3" ]
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data/MD/8635/MD_6252150795882661912008635.json
data/MD/5677/MD_2452240083900118720225677.json
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2025-07-29T11:59:30
DS_bkm2tahmkd0o_0
1
ChIMES
DFT-PBE
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[ "ChIMES_C-2.0.Small_model_dataset__frame_range_0-24__index_4" ]
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data/MD/8635/MD_6252150795882661912008635.json
data/MD/5677/MD_2452240083900118720225677.json
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PO_1020556832690619247012332
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2025-07-29T11:59:30
DS_bkm2tahmkd0o_0
1
ChIMES
DFT-PBE
-1,956.164797
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2025-07-29T11:59:30
DS_bkm2tahmkd0o_0
1
ChIMES
DFT-PBE
-1,957.661256
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[ "ChIMES_C-2.0.Small_model_dataset__frame_range_0-24__index_6" ]
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data/MD/8635/MD_6252150795882661912008635.json
data/MD/5677/MD_2452240083900118720225677.json
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2025-07-29T11:59:30
DS_bkm2tahmkd0o_0
1
ChIMES
DFT-PBE
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2025-07-29T11:59:30
DS_bkm2tahmkd0o_0
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2025-07-29T11:59:30
DS_bkm2tahmkd0o_0
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End of preview. Expand in Data Studio

Cite this dataset Lindsey, R. K., Goldman, N., and Fried, L. E. ChIMES C 2.0-Small 2025. ColabFit, 2025. https://doi.org/10.60732/ef8a9926

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_bkm2tahmkd0o_0

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Dataset Name

ChIMES C 2.0-Small 2025

Description

The ChIMES C 2.0 Small dataset consists of initial structures of carbon calculated at the DFT level using VASP and trajectories produced using the ChIMES model. See links for the model code and ChIMES simulation evaluation library.

Dataset authors

Rebecca K. Lindsey, Nir Goldman, Laurence E. Fried

Publication

https://doi.org/10.1038/s41524-024-01497-y

License

CC-BY-4.0

Number of unique molecular configurations

601

Number of atoms

117976

Elements included

C

Properties included

energy, atomic forces, cauchy stress


Usage

  • ds.parquet : Aggregated dataset information.
  • co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
  • cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
  • cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

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