Mitigating proton trapping in cubic perovskite oxides via ScO6 octahedral networks
skasamatsu / perovskite_proton
Updated: 2025-06-09
Overview
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
- Authors
- Shusuke Kasamatsu
- License
- CC BY 4.0
- Category
- Molecular dynamics, Machine learning
- Related software
- abICS, allegro, LAMMPS (Links to: PASUMS software catalog)
- Contact
- kasamatsu__at__sci.kj.yamagata-u.ac.jp (Please replace __at__ with @.)
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
Source: https://isspns-gitlab.issp.u-tokyo.ac.jp/skasamatsu/perovskite_proton README