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
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Updated
May 21, 2024 - C++
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
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
Fast and simple way to electronic structure methods.
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.
A plugin to AiiDA for running simulations with VASP
Extract patterns from ab-initio molecular dynamics simulations using machine learning.
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).
A plugin of Express.jl for handling the ab initio software Quantum ESPRESSO
Identify electronic allostery in ab-initio molecular dynamics simulations.
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
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.
Density-functional toolkit
Defect structure-searching employing chemically-guided bond distortions
pyiron - an integrated development environment (IDE) for computational materials science.
Efficient parallel quantum chemistry DMRG in MPO formalism
Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)
Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.
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.
Band structure unfolding made easy!
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