lan496

hsnf

Computing Hermite normal form and Smith normal form with transformation matrices

crystal-symmetry-primer

Primer of crystal symmetry and space group

dsenum

Enumerate derivative structures

jax-xtal

An unofficial jax/haiku implementation of Crystal Graph Convolutional Neural Networks (CGCNN)

torch-m3gnet

PyTorch/PyG implementation of M3GNet

atomman-gb

Grain-boundary generator with Atomman

simplex

A Rust implementation of simplex algorithm for self-learning

nvcs

nglview wrapper for crystal structure

lan496.github.io

tensor-factorization-using-auxiliary-information

pyzdd

Python wrapper to TdZdd

aiida-lammps

LAMMPS plugin for AiiDA

aiida-plugin-cutter

Cookie cutter recipe for AiiDA plugins.

aiida-vasp

A plugin to AiiDA for running simulations with VASP

aiida-vasp-bm

AiiDA-VASP bulk modulus example

ansible-sandbox

atomman

Atomistic Manipulation Toolkit

lammps-mlip-package

A user package of LAMMPS software enabling simulations using linearized machine learning potentials

llm-reviser

miniMD

MiniMD Molecular Dynamics Mini-App

nglview

Jupyter widget to interactively view molecular structures and trajectories

parsevasp

A general parser for VASP

phonopy

Phonon code

plotly.py

The interactive graphing library for Python :sparkles: This project now includes Plotly Express!

pyblock

python module for performing blocking analysis on data containing serial correlations

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.

spglib

C library for finding and handling crystal symmetries

sphinx-autodoc2

A Sphinx extension that automatically generates API documentation for your Python packages.

TdZdd

A top-down/breadth-first decision diagram manipulation framework

tensorly

TensorLy: Tensor Learning in Python.