Mitigating proton trapping in cubic perovskite oxides via ScO6 octahedral networks
skasamatsu / perovskite_proton
更新: 2025-06-09
概要
Molecular dynamics trajectory for proton diffusion in heavily Sc-doped BaSnO3, the force field used for the simulation, and training data for the machine-learning force field.
- URL
- https://isspns-gitlab.issp.u-tokyo.ac.jp/skasamatsu/perovskite_proton
- 著者
- Shusuke Kasamatsu
- ライセンス
- CC BY 4.0
- カテゴリ
- 分子動力学, 機械学習
- 関連ソフトウェア
- abICS, allegro, LAMMPS (リンク先: PASUMS ソフトウェアカタログ)
- 連絡先
- kasamatsu__at__sci.kj.yamagata-u.ac.jp (__at__ を @ に置き換えてください。)
README
Molecular dynamics dataset for "Mitigating proton trapping in cubic perovskite oxides via ScO6 octahedral networks"
About
This repository provides the molecular dynamics trajectory in LAMMPS dump format for proton diffusion in heavily Sc-doped BaSnO3, as well as the training data for the machine learning force field. Allegro 0.6.0 was used for the training.
License
CC BY 4.0
出典: https://isspns-gitlab.issp.u-tokyo.ac.jp/skasamatsu/perovskite_proton の README