pyiron - an integrated development environment (IDE) for computational materials science.

• UpdatedApr 21, 2025
• Jupyter Notebook

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications:https://scholar.google.com/citations?user=3w6ej94AAAAJhttps://www.youtube.com/@dr_k_choudhary

• UpdatedMar 6, 2025
• Python

Manipulating VASP files with Python.

• UpdatedJun 19, 2022
• Python

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

• UpdatedMar 26, 2025
• Fortran

atomate2 is a library of computational materials science workflows

• UpdatedApr 21, 2025
• Python

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

• UpdatedApr 23, 2025
• Python

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

• UpdatedApr 18, 2025
• Python

A Python library for electronic structure pre/post-processing

• UpdatedApr 15, 2025
• Python

p4vasp, the VASP Visualization Tool

• UpdatedMay 21, 2022
• C++

Phonon anharmonicity analysis from molecular dynamics

• UpdatedNov 7, 2024
• Python

Fix lattice component(s) during relaxation in VASP

• UpdatedMar 24, 2022

BandUP: Band Unfolding code for Plane-wave based calculations

• UpdatedApr 13, 2021
• Fortran

Fermi surface generation, analysis and visualisation.

• UpdatedApr 1, 2025
• Python

An updated version of the VASP2WANNIER90v2 interface

• UpdatedSep 19, 2023
• Fortran

Defect structure-searching employing chemically-guided bond distortions

• UpdatedApr 23, 2025
• Python

Python package to analyse electron density & electrostatic potential grids

• UpdatedDec 25, 2023
• Python

An useful tool to submit your VASP job on HPC, manage your jobs and extract eneries...自动化VASP任务提交、计算结果提取，任务文件管理的工具

• UpdatedSep 18, 2020
• Batchfile

Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code

• UpdatedAug 24, 2024
• Fortran

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

• UpdatedApr 23, 2025
• Python

Dealing with slabs for first principles calculations of surfaces

• UpdatedSep 17, 2023
• Jupyter Notebook