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bayesianopt4dftu

benedictsaunders

Config files for my GitHub profile.

benedictsaunders.github.io

Personal site!

chemtools

digger

Digger is an open source IaC orchestration tool. Digger allows you to run IaC in your existing CI pipeline ⚡️

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

matador

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.

molz

Statistical analysis tool to help identify molecular substructures that promote target properties.

ndscs

polyhts2

polymolz

pyfinput

Sometimes, you have too many command line arguments. Sometimes you want an input file. This package aims to make that as easy and streamlined as using argparse.

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.

seqsod

A sequential approach to modelling materials with SOD

sod

Site-Occupation Disorder

sqs2poscar

A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.

stk

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

tbmipea

Use python to calculate IP/EA with DFT in Turbomole

threesquares

vasp_scripts

Bash and Python scripts to perform simple post-processing and analyses on VASP calculation outputs.

xas-tools

Tools related to X-ray absorption spectroscopy (XAS)