遇见数据集

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​

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DataCite Commons2025-07-12 更新2025-09-08 收录
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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}Sr3​V2​O8​ and Ba7Nb4MoO20\mathrm{Ba_7Nb_4MoO_{20}}Ba7​Nb4​MoO20​. 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
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