ab-initio topic

pyiron - an integrated development environment (IDE) for computational materials science.

pyiron

Curated list of known efforts in materials informatics = modern materials science

tilde-lab

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

pierrehirel

Density-functional toolkit

JuliaMolSim

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 embar...

abinit

Materials informatics framework for ab initio data repositories

tilde-lab

Python framework for generating and validating pseudo potentials

abinit

Defect structure-searching employing chemically-guided bond distortions

SMTG-Bham

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

deepmodeling

Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure

sarisabban