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api

[WIP] New API for Materials Project

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

custodian

A simple, robust and flexible just-in-time job management framework in Python.

deliberate

deLIBErate is a repository of code to assist in the use and analysis of the Lithium-Ion Battery Electrolyte (LIBE) dataset.

echeml

A neural network architecture for predicting (electro)chemical reaction products

emmet

Be a master builder of databases of material properties. Avoid the Kragle.

espottesmith.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

hiprgen

hydrobench

Code and data for a benchmark study of hydrolysis energy barriers using density functional theory

maggma

MongoDB aggregation machine

mpcat

An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution of Jaguar and AutoTS calculations for molecular thermodynamics and kinetics.

mrnet

Mr. Network is a python reaction-network for molecular systems

om-data

pyberny

Molecular structure optimizer

pyenergydiagrams

This is a simple script to plot energy profile diagrams using Python and matplotlib.

pygsm

Thermal and photochemical reaction path optimization and discovery

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.

quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

radqm9_pipeline

This is a pipeline for formatting the radqm9 dataset for MACE. The pipeline can create different dataset configurations based on the properties within radqm9.

rapter-eggs

Scripts to construct the RAPTER (ReActants, Products, and Transition-states of Elementary Reactions) and associated RAPTER-tracks and RAPTER-kettle datasets

rnmc

rnmc-scratch

rnmc_native

somatics

SOMaTICS: Swarm Optimization of Minima and Transition-states In Chemical Systems

spparks

Fork of the Stochastic Parallel PARticle Kinetic Simulator code, based on the July 2020 version.

workshop

The Materials Project Workshop Curriculum