Data for: "Data efficiency and extrapolation trends in neural network interatomic potentials"

Dataset · Sat Dec 31 23:00:00 EST 2022

DOI:https://doi.org/10.11579/2335917· OSTI ID:2335917

Schwalbe Koda, Daniel ^[1]; Vita, Joshua ^[2]

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1. Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); PLS/MSD
2. Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Data to reproduce the paper "Data efficiency and extrapolation trends in neural network interatomic potentials" (LLNL-JRNL-845001). Contains: plots, results, and visualization scripts. Preprint available at https://doi.org/10.48550/arXiv.2302.05823.

• Research Organization: LLNL-IPO (LLNL Innovation and Partnerships Office (IPO))
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• DOE Contract Number: AC52-07NA27344
• OSTI ID: 2335917
• Report Number(s): LLNL-MI-852928
• Country of Publication: United States
• Language: English