LAMMPS Input Generator
2025A configurable generator to build reproducible LAMMPS inputs for simulation workflows.
Projects
4 itemsA list of projects and reproducible workflows I have built or contributed to.
Packmol Runner
2026A YAML-driven workflow to build molecular simulation starting structures using Packmol and ASE.
Predicting Bandgap of Hexanary Oxides (CGCNN)
2025Trained and evaluated a CGCNN-based model to predict bandgaps of hexanary oxides for photocatalyst discovery.
Hartree–Fock in Python (Modular Implementation)
2025A modular Hartree–Fock implementation in Python focused on clarity, validation, and extensibility.