Acceleration of Ab-initio MD with On-the-Fly GAP Models
This is the documentation of the
hybrid-md
package bundled with GAP, which provides a general framework of
accelerating Ab-initio MD (AIMD) with Machine Learning models generated “On-the-Fly”.
The framework is intended to be agnostic of the AIMD code and the ML code as well. For the time being, an interface
between the CASTEP code and GAP is available publicly, integration of other ab-initio codes and ML frameworks is in
the making. If you would have any software/research ideas, or would like to contribute in any way, please feel free
to reach out to with G. Csányi and T. K. Stenczel for further details.
Getting started & Usage
Installation with CASTEP
