Advanced ASE Transition State Tools for ABACUS and Deep-Potential

Deep Potential Evolution Accelerator

LASP python library including scripts and auto-NNtrain workflow

little python project for quantum chemistry calculation (method: Hartree-Fock)

A tool to create pixel-accurate energy diagrams as ChemDraw object

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

ABACUS-test prep-submit-post workflow

ABACUS开源软件的中文用户文档

A conda-smithy repository for abacus.

generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and pok...