17 projects
pymatgen
Python Materials Genomics is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project (https://materialsproject.org).
matcalc
Calculators for materials properties from the potential energy surface.
monty
Monty is the missing complement to Python.
maml
maml is a machine learning library for materials science.
matgl
MatGL (Materials Graph Library) is a framework for graph deep learning for materials science.
pymatgen-analysis-diffusion
Add-on to pymatgen for diffusion analysis.
custodian
A simple JIT job management framework in Python.
pymatgen-db
Pymatgen-db is a database add-on for the Python Materials Genomics (pymatgen) materials analysis library.
mgnn
MGNN is a reimplementation of MatErials Graph Network (MEGNet) and Materials 3-body Graph Networks (M3GNet) in Deep Graph Library (DGL).
m3gnet
Materials Graph with Three-body Interactions
megnet
MatErials Graph Networks for machine learning of molecules and crystals.
flamyngo
Flamyngo is a customizable Flask frontend for MongoDB.
maml-apps-rfxas
maml-apps-rfxas is a maml add-on to perform RF analysis of X-ray Absorption Spectra.
zoter
Zoter is an interface to the Zotero API.
pyhull
A Python wrapper to Qhull (http://www.qhull.org/) for the computation of the convex hull, Delaunay triangulation and Voronoi diagram
gamma
gamma
symmetry
Symmetry is a library for materials symmetry analysis.
