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clusteranalysis

A python package for cluster analysis.

computational-materials-science

Useful tools and scripts developed for computational materials science research.

dmff

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

icp

iterative closest point

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

li2o

li3n

Data repository for the Li3N paper.

public-docs

The latest documentation for the Materials Project.

pymatgen

Python Materials Genomics (pymatgen) 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.

quacc

A flexible platform for high-throughput, database-driven computational materials science and quantum chemistry.

science_tools

My first science tools repo!

sqsgen

An SQS generator for pseudobinary alloys.

vlb

VIm learning bible