#materials-science (11 Repositories)
Ranked open-source repositories tagged with #materials-science, scored by pull request acceptance likelihood and maintainer engagement velocity.
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11 repositories tagged #materials-science
AdvancedPhotonSource/GSAS-II
Home for GSAS-II: crystallographic and diffraction-based structural characterization of materials
argonne-lcf/ChemGraph
Agentic framework for computational chemistry and materials science workflows
damask-multiphysics/DAMASK
Düsseldorf Advanced Material Simulation Kit (Read-only mirror)
pycalphad/pycalphad
CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
mir-group/allegro
Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials
ammarkh95/ABAQUS_PDALAC
Development of the Failure Criteria for Composites using ABAQUS Subroutines (UMAT/VUMAT)
SINGROUP/dscribe
DScribe is a python package for creating machine learning descriptors for atomistic systems.
ACEsuit/mace-foundations
MACE foundation models (MP, OMAT, mh-1)
deepchem/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
materialsproject/atomate2
atomate2 is a library of computational materials science workflows