Trained Moment Tensor Potentials (MTPs) for Sr3V2O8\mathrm{Sr_3V_2O_8}Sr3V2O8 and Ba7Nb4MoO20\mathrm{Ba_7Nb_4MoO_{20}}Ba7Nb4MoO20
收藏DataCite Commons2025-07-12 更新2026-02-09 收录
下载链接:
https://figshare.com/articles/dataset/Trained_Moment_Tensor_Potentials_MTPs_for_Sr3V2O8_mathrm_Sr_3V_2O_8_Sr3_V2_O8_and_Ba7Nb4MoO20_mathrm_Ba_7Nb_4MoO_20_Ba7_Nb4_MoO20_/29552567
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资源简介:
This dataset contains machine-learned interatomic potentials trained using the MTP framework for modeling oxide-ion and proton transport in Sr3V2O8\mathrm{Sr_3V_2O_8}Sr3V2O8 and Ba7Nb4MoO20\mathrm{Ba_7Nb_4MoO_{20}}Ba7Nb4MoO20. The potentials were fitted to DFT data and are suitable for use in molecular dynamics simulations via MLIP or LAMMPS. A README is included with usage instructions and training details.
提供机构:
figshare
创建时间:
2025-07-12



