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alpha2conc

Calculate carrier concentrations for a material in the AM1.5G solar spectrum.

atomate

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

automatminer

An automatic "black-box" yet interpretable engine for predicting materials properties.

bapt

Band alignment plotting tool

carriercapture.jl

Package to compute trap-assisted electron and hole capture in semiconducting compounds

chem1201

My first year organic chemistry notes latexified.

chem2201

My first year organic chemistry notes latexified.

chem_llm_hackathon

Repository for the Imperial 2023 large language model hackathon.

crystaltoolkit

Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website. Project led by @mkhorton.

custodian

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

dotfiles

My dotfiles

emmet

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

fireworks

The Fireworks Workflow Management Repo.

homebrew-matsci

Scientific software useful for materials science for the Homebrew package manager

hybrid-perovskites

DFT optimised crystal structures of hybrid halide perovskites

ifermi

intellij-colors-solarized

Solarized Colorscheme for IntelliJ IDEA

joblib

Computing with Python functions.

kabsch_interpolation

Code for Kabsch interpolation

kgrid

Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations

kramers-kronig

Calculate the real part of the dielectric function from the imaginary part

maggma

MongoDB aggregation machine

materials-toolbox

A collection of scripts to help with general comp chem hpc work

matgenb

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

matminer

data mining for Materials Science

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.

mp-bldap

pawpyseed

Parallel C/Python package for numerical analysis of PAW DFT wavefunctions

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.

pymlff

A lightweight python package for reading and writing VASP ML_AB files