The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials

atomate2 is a library of computational materials science workflows

The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials

The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials

atomate2 is a library of computational materials science workflows

Open-source library for analyzing the results produced by ABINIT

Finite-size corrections of defect energy levels involving ionic polarization

The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry software package. The key feature of OpenMolcas is the multic…

Visualize vibrational modes from VASP calculations

Phonon code

A simulation package of phonon-phonon interaction related properties

一个轻量的工具集合