https://github.com/juliamolsim/dftk.jl

Density-functional toolkit

ab-initio computational-chemistry density-functional-theory electronic-structure julia kohn-sham materials-science mathematical-analysis numerical-analysis plane-wave toolkit

Last synced: 11 Mar 2026

https://github.com/JuliaMolSim/DFTK.jl

Density-functional toolkit

ab-initio computational-chemistry density-functional-theory electronic-structure julia kohn-sham materials-science mathematical-analysis numerical-analysis plane-wave toolkit

Last synced: 09 Jul 2025

https://github.com/pyiron/pyiron

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

ab-initio ase development-environment dft hdf5 ide lammps molecular-dynamics pyiron python simulation vasp

Last synced: 11 Mar 2026

https://github.com/abinit/abinit

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group. Note that questions will NOT be treated on github, please use the ABINIT Forum.

ab-initio abinit density-functional-theory dfpt fortran kohn-sham mbpt

Last synced: 23 May 2026

https://github.com/pierrehirel/atomsk

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

ab-initio atomeye atomic-design atomistic-simulations cheminformatics cif crystal-builder dislocation file-conversion gulp lammps materials-science open-source ovito physics-simulation polycrystal quantum-espresso science siesta vasp

Last synced: 16 May 2025

https://github.com/deepmodeling/abacus-develop

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

ab-initio density-functional-theory dft electronic-structure

Last synced: 03 Jan 2026

https://github.com/block-hczhai/block2-preview

Efficient parallel quantum chemistry DMRG in MPO formalism

ab-initio bose-hubbard density-matrix-renomalization-group dmrg fermi-hubbard heisenberg-model matrix-product-states mrci pyscf quantum-chemistry tj-model

Last synced: 15 Feb 2026

https://github.com/shuaigroup/Renormalizer

Quantum dynamics package based on tensor network states

ab-initio chemistry dmrg dynamics electron-phonon gpu matrix-product-states mobility physics python quantum quantum-dynamics spectra temperature tensor-networks tree-tensor-networks

Last synced: 09 Jul 2025

https://github.com/aiida-vasp/aiida-vasp

A plugin to AiiDA for running simulations with VASP

ab-initio aiida aiida-vasp materials-science vasp

Last synced: 18 Feb 2026

https://github.com/abinit/pseudo_dojo

Python framework for generating and validating pseudo potentials

ab-initio dft oncvpsp paw pseudopotentials

Last synced: 16 Dec 2025

https://github.com/gkclab/libdmet_preview

A library of density matrix embedding theory (DMET).

ab-initio condensed-matter-physics density-matrix-embedding-theory quantum-chemistry

Last synced: 09 Jul 2025

https://github.com/mineralscloud/qha

A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations

ab-initio phonon python3 quasi-harmonic-approximation scientific-computing thermodynamic-properties

Last synced: 08 Apr 2025

https://github.com/mineralscloud/cij

Semiemperical quasiharmonic thermal elasticity

ab-initio elasticity high-pressure phonon python scientific scientific-computing solid-state-physics

Last synced: 28 Apr 2025

https://github.com/tilde-lab/tilde

Materials informatics framework for ab initio data repositories

ab-initio crystal-structure crystallography materials materials-informatics materials-science quantum-espresso vasp

Last synced: 30 Dec 2025

https://github.com/judftteam/fleur

Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)

ab-initio all-electron computational-materials-science computational-physics condensed-matter-physics density-functional-theory dft electronic-structure forschungszentrum-juelich full-potential hpc judft kohn-sham lapw magnetism materials-science plane-wave quantum-materials scientific-computing spintronics

Last synced: 26 Jan 2026

https://github.com/mineralscloud/pgm

Calculate thermodynamic properties of matter using phonon gas model (PGM)

ab-initio anharmonicity python scientific-computing solid-state-physics

Last synced: 28 Apr 2025

https://github.com/mpds-io/mpds-ml-labs

This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only crystalline structure (POSCAR or CIF).

ab-initio cif crystal-structure crystallography machine-learning materials-informatics materials-science mpds-api mpds-platform physical-properties poscar random-forest-regressor vasp

Last synced: 22 Jan 2026

https://github.com/alejandrogallo/vasp.vim

VASP Syntax for the VIM editor

ab-initio quantum quantum-chemistry quantum-chemistry-programs quantum-mechanics vasp vim vim-plugin vim-syntax

Last synced: 13 Apr 2025

https://github.com/ireaml/compchem_toolkit

Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.

ab-initio ase computational-chemistry dft materials-informatics pymatgen python3 vasp

Last synced: 05 Jan 2026

https://github.com/azadoks/pseudopotentialio.jl

Support for reading and using pseudopotentials in Julia

ab-initio computational-chemistry density-functional-theory electronic-structure materials-science pseudopotential

Last synced: 06 Oct 2025

https://github.com/tilde-lab/quantum_esperanto

Very fast parser for the XML logs produced with the VASP, Vienna Ab initio Simulation Package

ab-initio dft material-design materials materials-informatics materials-science vasp xml-files

Last synced: 09 Sep 2025

https://github.com/chazeon/dpgen-snakemake

A lightweight Snakemake-based workflow that implements the DP-GEN scheme.

ab-initio deep-learning machine-learning-potential snakemake-workflow workflow

Last synced: 10 Oct 2025

https://github.com/espenfl/t4me

T4ME - Transport 4 MatErials - A code to calculate the charge transport in materials, from analytic models and ab-initio

ab-initio boltzmann charge electronic first-principles lorenz pythtb resistivity seebeck transport vasp

Last synced: 13 Apr 2025

https://github.com/tilde-lab/yascheduler

Yet another cloud computing scheduler for the high-throughput cloud scientific simulations

ab-initio azure azure-api-management azure-cloud-services hetzner hetzner-api hetzner-cloud materials-informatics materials-science python queues scheduler upscale

Last synced: 28 Apr 2025

https://github.com/huangli712/zencore

Core library for the Zen computation framework

ab-initio core-library density-functional-theory dynamical-mean-field-theory julialang quantum-espresso strongly-correlated-materials vasp wannier90

Last synced: 10 Aug 2025

https://github.com/mpds-io/mpds-aiida

Automated computational workflows based on the MPDS data platform using the CRYSTAL first-principles engine

ab-initio materials-informatics materials-science mpds-platform

Last synced: 07 Apr 2025

https://github.com/alejandrogallo/vpqrs

Vpqrs is a repo for useful scripts for ab-initio calculations.

ab-initio command-line physics simulation utils vasp

Last synced: 21 Mar 2025

https://github.com/chazeon/vasp-docset

Tools to build a VASP docset

ab-initio dash-docset docset quantum-chemistry vasp

Last synced: 18 Apr 2026

https://github.com/santoshkumarradha/questaal-reader

Prase and read QUESTAAL quantum calculation's output

ab-initio dft electronic-structure gw python qsgw quantum-codes questaal questaal-reader

Last synced: 20 Jan 2026

https://github.com/giac97/chiraldb

A database for chiral molecules and nanomaterials with a responsive web interface

ab-initio chiral database ecd molecule spectroscopy

Last synced: 07 May 2026

https://github.com/peppone98/quantum_md_h2

Computational Physics exam @ Unitn. The repository contains a C++ code for the quantum molecular dynamics of the hydrogen molecule. The code can be found in the folder CODE, while a discussion of the outputs and the algorithms employed can be found in the REPORT folder.

ab-initio computational-physics conjugate-gradient density-functional-theory hartree-fock molecular-dynamics quantum-mechanics quantum-physics

Last synced: 12 Nov 2025

https://github.com/bastonero/aiida-vibroscopy-demo

Demonstration of the AiiDA-Vibroscopy package.

ab-initio aiida automated infrared phonons raman vibrational-sp

Last synced: 30 Mar 2025

https://github.com/mineralscloud/quasiharmonicapprox.jl

A Julia version of https://github.com/MineralsCloud/qha (in progress)

ab-initio julia-package phonon quasi-harmonic-approximation scientific-computing thermodynamic-properties

Last synced: 03 Jul 2026

https://github.com/alejandrogallo/vpqrs-reducer

ab-initio computational-chemistry computational-physics coulomb-interactions

Last synced: 21 Mar 2025

https://github.com/mineralscloud/quantumespressoexpress.jl

A plugin of Express.jl for handling the ab initio software Quantum ESPRESSO

ab-initio julia-package materials-science plugin quantum-espresso solid-state-physics workflows

Last synced: 26 Feb 2026

https://github.com/miguelangelooscardoso/crystal-structure-optimisation

Shell scripts for automating VASP and SPR-KKR calculations, generating input files and extracting exchange-correlation energies.

ab-initio physics-simulation vasp-calculations

Last synced: 22 Apr 2026