Efficient parallel quantum chemistry DMRG in MPO formalism
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Density-functional toolkit
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
C++ package that provides tools for correcting structural predictions of proteins (eg. from X-Ray Crystallography or AlphaFold) using X-ray small-angle scattering (SAXS) in solution
Automated computational workflows based on the MPDS data platform using the CRYSTAL first-principles engine
Multipurpose ab initio MD program.
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
Support for reading and using pseudopotentials in Julia
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.
A plugin to AiiDA for running simulations with VASP
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.
Yet another cloud computing scheduler for the high-throughput cloud scientific simulations
The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials
Defect structure-searching employing chemically-guided bond distortions
Band structure unfolding made easy!
Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
A lightweight, no-std, pure Rust mathematical kernel for the exact evaluation of two-center Coulomb integrals over ns Slater-type orbitals. Features a zero-allocation, physics-agnostic implementation suitable for both semi-empirical methods (QEq/ReaxFF) and ab initio calculations.
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
Matrix elements of NN+3N interactions based on chiral effective field theory
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