NEP_CPU

NEP_CPU copied to clipboard

- [ ] We have standardized the interface format of the NEP hybrid potential function to match the input format used by other potentials, such as the Tersoff potential, in...

XiTanna

Feature request: Descriptor gradients

2

I would like to be able to access gradients of descriptors w.r.t. atomic coordinates for some prototype work I am doing with Calorine. Would it be possible to write a...

NicklasOsterbacka