A data-efficient code to machine learn the threshold displacement energy surface using Gaussian Processes. This program facilitates rapid determination of the Displacement energy surface.
DEmap has been tested with python 3.11.13. It acts as a driver script for LAMMPS, therefore a working installation of LAMMPS is required. The package can be simply installed with the following command:
pip install demap
Requirements:
- Pytorch
- Gpytroch
- numpy
- ovito
- scipy
For instructions on the usage of DEmap, please consult the manual.