Density-functional toolkit
Curated list of known efforts in materials informatics, i.e. in modern materials science
pyiron - an integrated development environment (IDE) for computational materials science.
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.
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
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.
Defect structure-searching employing chemically-guided bond distortions
Efficient parallel quantum chemistry DMRG in MPO formalism
Quantum dynamics package based on tensor network states
Band structure unfolding made easy!
A plugin to AiiDA for running simulations with VASP
Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure
Python framework for generating and validating pseudo potentials
Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
A library of density matrix embedding theory (DMET).
RosettaDesign using PyRosetta
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
Matrix elements of NN+3N interactions based on chiral effective field theory
The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials
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