Dual Adaptive Sampling for Machine Learning Interatomic potential
Dual Adaptive Sampling for Machine Learning Interatomic potential.
How to cite
If you use this code in your research, please cite this using: Hongliang Yang, Yifan Zhu, Erting Dong, Yabei Wu, Jiong Yang, and Wenqing Zhang. Dual adaptive sampling and machine learning interatomic potentials for modeling materials with chemical bond hierarchy. Phys. Rev. B 104, 094310 (2021).
Install
Install pymtp
You should first install the python interface for mtp: https://github.com/hlyang1992/pymtp
Install das
You can download the code by
cd das
cp -r <path-to-mlip-2>/untrained_mtps/*.mtp das/utils/untrained_mtps
Then remove the