repositories

GitHub users

zulissimeta zulissimeta
zulissi zulissi

GitHub Repositories

Quantum-Accelerators/quacc Quantum-Accelerators/quacc
facebookresearch/fairchem facebookresearch/fairchem
Open-Catalyst-Project/ocp Open-Catalyst-Project/ocp
facebookresearch/all-atom-diffusion-transformer facebookresearch/all-atom-diffusion-transformer
Open-Catalyst-Project/Open-DAC-2023 Open-Catalyst-Project/Open-DAC-2023
ulissigroup/finetuna ulissigroup/finetuna
ulissigroup/vasp-interactive ulissigroup/vasp-interactive
ulissigroup/amptorch ulissigroup/amptorch
ulissigroup/gaspy ulissigroup/gaspy
ulissigroup/catgym ulissigroup/catgym
ulissigroup/wherewulff ulissigroup/wherewulff

Community Software & Other OSS Contributions

ASE (Atomic Simulation Environment)
GitLab / Python

Core Python library for atomistic simulations, structure manipulation, calculators, and workflows across computational chemistry and materials science.

View on GitLab
quacc (Quantum Accelerators)
Quantum-Accelerators / Python

Platform for high-throughput computational materials science and quantum chemistry workflows, connecting modern calculators (including MLIPs) with workflow engines.

View on GitHub
FAIRChem UMA Interactive Demo Space
Hugging Face Space Repository

Source code and cloud deployment for the interactive UMA web application. Supports uploading structure files (CIF, XYZ, PDB) and running live geometry optimizations and molecular dynamics.

View Repository on Hugging Face