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api

New API client for the Materials Project

atomate2

atomate2 is a library of computational materials science workflows

chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

flamyngo

Flask frontend for MongoDB

hello-world

The very first repository

lammps-advancesoft

Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.

m3gnet

Universal material graph interatomic potential with three-body interactions

m3gnet-dgl

Reimplementation of MEGNet/M3GNet in DGL

maml

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

matcalc

A python library for calculating materials properties

matgenb

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

megnet

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

mpinterfaces

Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).

nano266

Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials

optimade_providers

This repository hosts the providers.json file for OPTIMADE that lists reserved database-specific prefixes and URLs to the index databases of all database providers that participate in the OPTIMADE network

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.

pymatgen-analysis-defects

Defect analysis modules for pymatgen

pymatgen-analysis-diffusion

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

pymatgen-db

Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the creation of Materials Project-style databases for management of materials data.

rewotes

REal WOrld TEstS: a set of quick take-home assignments used to test one's fit for a position with the company.

robocrystallographer

Automatic generation of crystal structure descriptions.

scikit-learn

scikit-learn: machine learning in Python

simple-nn

SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)

simple-nn_v2

surfinpy

Thermodynamic Phase Diagram Generator

ucsddissertation

LaTeX class file for writing dissertations at UC San Diego