DFT, potential optimization and LAMMPS MD data for BaZrO3
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资源简介：
Data generated as part of the Automated Potential Development (APD) workflow applied to BaZrO3. Includes: CASTEP DFT data, including the original molecular dynamics (MD) and also query-by-committee single-shot calculations; potential optimization jobs using MEAMfit; and LAMMPS MD simulations.
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Zenodo创建时间：
2023-03-22
