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PO_1000856120465708860031517
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DS_4pbhjtu62o2d_0
| 1
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CP2K
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DFT
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CHCu48O2
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CCu48HO2
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A48B2CD
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data/MD/6274/MD_1060951061179882761326274.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"}
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PO_1000850759736014046710023
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| 2025-04-16T17:07:04
|
DS_4pbhjtu62o2d_0
| 1
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VASP
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DFT-PBE
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data/MD/6274/MD_1060951061179882761326274.json
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DS_4pbhjtu62o2d_0
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VASP
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DFT-PBE
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data/MD/6274/MD_1060951061179882761326274.json
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DS_4pbhjtu62o2d_0
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VASP
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DFT-PBE
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[
true,
true,
true
] |
Li64O112P32
|
Li4O7P2
|
A7B4C2
|
[
"Li",
"O",
"P"
] |
[
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
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[
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[
"lipo-quench_24065"
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data/MD/6274/MD_1060951061179882761326274.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882761326274"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., Molinari, N., Smidt, T. E., and Kozinsky, B. NequIP NC 2022. ColabFit, 2023. https://doi.org/10.60732/e05d99fd
Cite this dataset
Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., Molinari, N., Smidt, T. E., and Kozinsky, B. NequIP NC 2022. ColabFit, 2023. https://doi.org/10.60732/e05d99fdThis 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_4pbhjtu62o2d_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
NequIP NC 2022
Description
Approximately 57,000 configurations from the evaluation datasets for NequIP graph neural network model for interatomic potentials. Trajectories have been taken from LIPS, LIPO glass melt-quench simulation, and formate decomposition on Cu datasets.
Dataset authors
Simon Batzner, Albert Musaelian, Lixin Sun, Mario Geiger, Jonathan P. Mailoa, Mordechai Kornbluth, Nicola Molinari, Tess E. Smidt, Boris Kozinsky
Publication
https://doi.org/10.1038/s41467-022-29939-5
Original data link
https://doi.org/10.24435/materialscloud:s0-5n
License
CC-BY-4.0
Number of unique molecular configurations
56822
Number of atoms
7629463
Elements included
C, Cu, H, Li, O, P, S
Properties included
energy, atomic forces
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. Ifcs/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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