A plugin to AiiDA for running simulations with VASP
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Apr 6, 2026 - Python
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ab-initio
Here are 34 public repositories matching this topic...
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
workflow band-structure density-functional-theory magnetism aiida ab-initio high-throughput electronic-structure plane-wave kohn-sham all-electron forschungszentrum-juelich spintronics condensed-matter-physics full-potential computational-materials-science judft
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Apr 1, 2026 - 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.
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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Apr 3, 2026 - Python
Automated computational workflows based on the MPDS data platform using the CRYSTAL first-principles engine
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Mar 25, 2026 - Python
Yet another cloud computing scheduler for the high-throughput cloud scientific simulations
python azure scheduler materials-science ab-initio materials-informatics upscale hetzner queues azure-cloud-services azure-api-management hetzner-cloud hetzner-api
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Mar 5, 2026 - Python
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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Mar 4, 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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Mar 1, 2026 - Python
Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
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Feb 28, 2026 - Python
Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.
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Jan 24, 2026 - Python
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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Dec 20, 2025 - Python
Semiemperical quasiharmonic thermal elasticity
python elasticity scientific-computing phonon scientific solid-state-physics ab-initio high-pressure
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Dec 10, 2025 - Python
TorchTDSCHA is a PyTorch-accelerated package for simulating out-of-equilibrium quantum dynamics in crystalline materials with quartic potential energy surfaces.
dft computational-physics ab-initio phase-transition anharmonicity quantum-molecular-dynamics nonequilibrium-thermodynamics
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Oct 24, 2025 - Python
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
workflow band-structure density-functional-theory defects magnetism aiida ab-initio high-throughput greens-functions electronic-structure superconductivity all-electron forschungszentrum-juelich kkr multiple-scattering condensed-matter-physics full-potential computational-materials-science judft coherent-potential-approximation
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Sep 1, 2025 - Python
Identify electronic allostery in ab-initio molecular dynamics simulations.
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Aug 15, 2025 - Python
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
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Jul 11, 2025 - Python
Extract patterns from ab-initio molecular dynamics simulations using machine learning.
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Apr 15, 2025 - 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
A library of density matrix embedding theory (DMET).
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Jan 26, 2025 - Python
The Dark Matter Ab initio maGnon/phonon Interaction Calculator (DarkMAGIC) is a python package for computing DM interaction rates with collective excitations based on ab initio calculations of material properties.
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Sep 26, 2024 - Python
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