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ase.jl

Julia Bindings for Atomic Simulation Environment

atomify

Atomify - a realtime LAMMPS visualizer

building-machine-learning-projects-with-tensorflow

Building Machine Learning Projects with TensorFlow by Packt

cctbx_project

Computational Crystallography Toolbox

cluster-expansion

CuPd cluster expansion calculations

clusterexpansion

python scripts for cluster expansion

czts-project

Calculation of the Phase Diagrams of the CZTS System

dynaphopy

Phonon Analysis from Molecular Dynamics Data

espei

Fitting thermodynamic models with pycalphad

espei-datasets

Datasets to be used by ESPEI. CC-BY-4.0

hycohanz

Interact with ANSYS HFSS via the Windows COM API using Python.

introduction_to_ml_with_python

Notebooks and code for the book "Introduction to Machine Learning with Python"

lammps

Public development project of the LAMMPS MD software package

lammps_interface

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

mast-ml

MAterials Simulation Toolkit for Machine Learning (MAST-ML)

mfem

Lightweight, general, scalable C++ library for finite element methods

opencalphad

Open Calphad, thermodynamic calculation code

pyansys

Pythonic interface to ANSYS result, full, and archive files

python-atat

Python wrappers for the Alloy Theoretic Automated Toolkit

scikitlearn.jl

Julia implementation of the scikit-learn API

texture

Python scripts for analysis of crystallographic texture

wannier_tools

WannierTools: An open-source software package for novel topological materials. Full documentation:

yuwenxianglong.github.io