An electronic structure package based on either plane wave basis or numerical atomic orbitals.

a package for developing machine learning-based chemically accurate energy and density functional models

Colombo-Academy for ABACUS

A deep learning package for many-body potential energy representation and molecular dynamics

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish