materialsvirtuallab Goto Github PK

.github

api

New API client for the Materials Project

ceng114

Repository for CENG114 Probability and Statistics for Engineers

crystals.ai

dash-user-contributions

Dash repo of user contributed docsets

data-driven-first-principles-methods-for-the-study-and-design-of-alkali-superionic-conductors

Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors"

enumlib

Derivative structure enumeration library

flamyngo

Flask frontend for MongoDB

garnetdnn

This repo implements a web application utilizing a deep neural network to predict the formation energies and stability of garnet crystals.

m3gnet

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

maml

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

maml-apps-rfxas

matcalc

A python library for calculating materials properties from the PES

materials.sh

materials.sh

materialsvirtuallab.github.io

A guide to the Materials Virtual Lab

matgenb

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

matgenie

Web interface to pymatgen

matgl

Graph deep learning library for materials

megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

miworkshop

mlearn

Benchmark Suite for Machine Learning Interatomic Potentials for Materials

monty

This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.

nano106

Course materials for NANO 106 - Crystallography of Materials

nano266

Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials

nano281

Data Science for Materials Science

phonopy

Phonon code

pyhull

Pyhull is a Python wrapper to Qhull (http://www.qhull.org/) for the computation of the convex hull, Delaunay triangulation and Voronoi diagram.

pymatgen-analysis-diffusion

This add-on to pymatgen provides tools for analyzing diffusion in materials.

python_template

A template repository for setting up new python packages

snap

Repository for spectral neighbor analysis potential (SNAP) model development.