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Name NequIP-NC-2022
Extended ID NequIP-NC-2022_BatznerMusaelianSunGeigerMailoaKornbluthMolinariSmidtKozinsky__DS_sipksdvyrxsf_0
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.
Authors Simon Batzner
Albert Musaelian
Lixin Sun
Mario Geiger
Jonathan P. Mailoa
Mordechai Kornbluth
Nicola Molinari
Tess E. Smidt
Boris Kozinsky
Elements Li (29.82%)
O (36.88%)
P (14.42%)
S (14.42%)
C (0.09%)
Cu (4.29%)
H (0.09%)
Number of Data Objects 56,824
Number of Configurations 56,824
Number of Atoms 7,629,879
Configuration Sets by Name NequIP-NC-2022-LIPS — Lithium Thiophosphate (Li6.75P3S11) configurations from NequIP-NC-2022 dataset
NequIP-NC-2022-LIPO-quench — Lithium Phosphate amorphous glass (Li4P2O7) configurations from NequIP-NC-2022 dataset
NequIP-NC-2022-Cu-formate — Cu-formate configurations, Cu <110> undergoing dehydrogenation decomposition, from NequIP-NC-2022 dataset
Configuration Sets by ID CS_ronv5utc1m71_0
Data Objects Too many to display
ColabFit ID DS_sipksdvyrxsf_0
Files colabfitspec.json

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