j-fabila/interatomic_potential_nn

Installation

Download install.sh:

~$ wget  https://raw.githubusercontent.com/J-Fabila/Interatomic_potential_NN/main/install.sh

Change permissions

~$ chmod +x install.sh

Execute

~$ ./install.sh

Already implemented:

---> Extracts geometries, forces, energies, dipoles, etc from *.fhi

---> Generates files with suitable format: X Y Z Fx Fy Fz

---> Executes forces and distortions programs

---> Calculates mean forces and mean distortions

---> Prints output to *csv files

---> Executes python sampling

---> Sample forces or energies

---> Output a list of selected configurations

---> Creates "data" directory which contains training data in appropriate format

To implement:

---> Installation n2p2 (problems with installation)

---> Train NN model

---> Test performance and precision