Density-functional toolkit
toolkit julia density-functional-theory computational-chemistry mathematical-analysis materials-science ab-initio numerical-analysis electronic-structure plane-wave kohn-sham
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Jul 21, 2026 - Julia
ab-initio - 技术专题
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Curated list of known efforts in materials informatics, i.e. in modern materials science
data-science awesome materials chemistry crystallography awesome-list crystal-structure materials-science ab-initio materials-informatics materials-platform phase-diagram phase-diagrams atomistic-simulations materials-discoveries materials-design materials-genome materials-data computational-materials computational-materials-engineering
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Mar 24, 2026
pyiron - an integrated development environment (IDE) for computational materials science.
python dft simulation ide molecular-dynamics vasp hdf5 lammps development-environment ab-initio ase pyiron
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Oct 13, 2025 - Jupyter Notebook
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
dft openmp mpi cuda molecular-dynamics density-functional-theory ab-initio electronic-structure orbital-free-dft real-time-tddft
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Jul 27, 2026 - C++
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.
dft vasp computational-chemistry defects ab-initio semiconductors doping pymatgen defect-formation-energy point-defects computational-materials-science fermi-level defect-thermodynamics defect-levels transition-levels shakenbreak defect-calculation
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Jul 23, 2026 - Python
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.
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May 23, 2026 - Fortran
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
gulp open-source science cheminformatics vasp atomic-design lammps cif physics-simulation materials-science ab-initio quantum-espresso file-conversion atomistic-simulations siesta dislocation polycrystal atomeye ovito crystal-builder
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Jul 24, 2026 - Fortran
Defect structure-searching employing chemically-guided bond distortions
science materials dft python3 vasp computational-chemistry ab-initio materials-informatics semiconductors symmetry-breaking distortions materials-design pymatgen point-defects structure-searching
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Jul 17, 2026 - Python
Efficient parallel quantum chemistry DMRG in MPO formalism
quantum-chemistry matrix-product-states dmrg heisenberg-model ab-initio pyscf bose-hubbard density-matrix-renomalization-group mrci fermi-hubbard tj-model
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May 29, 2026 - C++
Quantum dynamics package based on tensor network states
python chemistry gpu physics dynamics quantum temperature electron-phonon matrix-product-states dmrg ab-initio spectra mobility tensor-networks quantum-dynamics tree-tensor-networks
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May 20, 2026 - Python
Band structure unfolding made easy!
dft vasp disorder computational-chemistry defects ab-initio unfolding electronic-structure symmetry-breaking computational-materials-science band-structure-unfolding
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Jul 6, 2026 - Python
A plugin to AiiDA for running simulations with VASP
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Jul 24, 2026 - Python
Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure
machine-learning topology neural-network hpc pdb protein-structure dataset ab-initio amino-acids denovo protein-design rmsd denovo-design
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Mar 7, 2025 - Python
Python framework for generating and validating pseudo potentials
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Nov 8, 2023 - HTML
A library of density matrix embedding theory (DMET).
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Jan 26, 2025 - Python
Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
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Apr 30, 2026 - Python
The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials
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May 14, 2026 - Fortran
Matrix elements of NN+3N interactions based on chiral effective field theory
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Apr 15, 2026 - Fortran
RosettaDesign using PyRosetta
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Aug 22, 2019 - Python
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
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Jun 20, 2026 - Python