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clustergb

concentration_converter

Convert concentrations from/to atomic/weight percent

conda-forge-pinning-feedstock

A conda-smithy repository for conda-forge-pinning.

elastic

A module for ASE for elastic constants calculation.

elpa-feedstock

A conda-smithy repository for elpa.

lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

matplotlib

matplotlib: plotting with Python

mpltern

Ternary plots as projections of Matplotlib

ph_plotter

Plotting Tools for Phonon Band Structures

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.

python-ace

sfepy-feedstock

A conda-smithy repository for sfepy.

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

tensorpotential

TensorFlow based interface for ML potentials development, fitting and evaluation

torchani

Accurate Neural Network Potential on PyTorch

upho

Band unfolding for phonons