Repositories

The Medford Group develops and contributes to open-source scientific software for computational chemistry and catalysis, and creates open-source educational materials. A full but poorly organized collection is available on the Medford Group GitHub. We also contribute heavily to the SPARC-X project for DFT code development, led by Prof. Phanish Suryanarayana. A full collection of SPARC repos are available on the SPARC-X Github.

SPARC

Simulation Package for Ab-initio Real-space Calculations. A real-space DFT code supporting spin-orbit coupling, dispersion interactions, and advanced exchange-correlation functionals, with interfaces to machine-learned force fields.

GitHub → Paper →

SPARC-X-API

Versatile Python interface for the SPARC real-space DFT code. Provides ASE-compatible calculators, file I/O, and workflow utilities for SPARC calculations.

GitHub → Paper →

CatMAP

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening.

GitHub → Paper →

TAPSolver

TAPsolver is an open-source, python program for the analysis of Temporal Analysis of Products (TAP) reactor experiments. Supports PDE-constrained optimization of kinetic parameters and uncertainty analysis.

GitHub → Paper →

ElectroLens

ElectroLens is a visualization tool that provides a lens into the black-box of machine-learning models for electronic structure. The tool provides a real-time connection between Cartesian space and parameter spaces of arbitrarily high dimensions.

GitHub → Paper →

AmpTorch

Scalable fingerprint-based neural network potential package built on PyTorch. Supports training machine-learned interatomic potentials for atomistic simulations.

GitHub → Paper →