Standardized the interface format of the NEP hybrid potential function

brucefan1983 / NEP_CPU

CPU version of NEP

GNU General Public License v3.0

49 stars 15 forks source link

Standardized the interface format of the NEP hybrid potential function #31

Closed XiTanna closed 2 months ago

XiTanna commented 5 months ago

[ ] 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 the LAMMPS software. This will help users become more familiar with the input format.

XiTanna commented 5 months ago

Current Limitation We noticed that the current code can only use the same rules as the previous NEP, meaning that the elements of NEP must start from type1 and need to correspond in order.

Desired Improvement We aim to enhance the code to enable the use of arbitrary ordering of types.