Maintainer
SMACT
Chemistry-aware screening and materials-informatics tools for computational materials design.
Materials discoveryChemical screeningPython
Open source
Scientific software in the open
Projects where I have sustained development or maintenance responsibility, followed by selected upstream contributions and packaging work across the scientific Python ecosystem.
Author · maintainer
ElementEmbeddings
Tools for analysing, comparing and visualising high-dimensional representations of chemical elements and ionic species.
Materials informaticsRepresentation learningPython
Contributor
SkipSpecies
Distributed representations of ionic species for learning chemical similarity from materials data.
Representation learningIonic speciesPython
03
Upstream
Selected contributions
Technical contributions to established projects that I use in computational materials science and atomistic machine learning. These are kept separate from software where I have sustained ownership or maintenance responsibility.
pymatgen
Materials analysis toolkit used throughout the computational materials ecosystem.
Metatrain
Training and manipulation of machine-learning models for atomistic systems.
pymlff
Lightweight tooling for reading and writing VASP ML_AB files and related atomistic data.
MatCalc
Materials-property calculations from interatomic potential energy surfaces.
extxyz
Extended XYZ specification and parser implementation used across atomistic workflows.
04
Packaging
Release & ecosystem maintenance
Conda-forge packaging, feedstock maintenance and release work for scientific software.
SMACT feedstock
Conda-forge packaging and release maintenance for SMACT.
ElementEmbeddings feedstock
Conda-forge packaging and maintenance for ElementEmbeddings.
aviary-models feedstock
Conda-forge packaging and maintainer setup for aviary-models.