MACE ML Force Field Web Interface

A visual web interface for running MACE force field calculations — no coding required. Upload a molecular structure, pick parameters, and get energy, forces, and a 3D viewer.

General Calculator (/calculate)

1. Upload molecular structure files (.xyz, .cif, .poscar, .pdb)
2. Choose a MACE model: MACE-MP-0 (Pre-trained on materials, 89 elements — use for crystals, alloys, oxides, etc., without training) or MACE-OFF (Pre-trained for organic molecules — use for drug-like molecules, liquids, soft matter)
3. Run calculations: single-point energy, geometry optimization, or molecular dynamics
4. View results: energy, forces, 3D molecule viewer, MD trajectory animation, downloadable PDF report

Semiconductor Materials Discovery (/semiconductor)

1. Browse a pre-built library of 11 chip-relevant materials across 5 categories: substrates (Si, Ge), III-V semiconductors (GaAs, InP), dielectrics (SiO₂, HfO₂, Al₂O₃), nitrides (Si₃N₄, TiN), and metals (Cu, W)

What's Changed

• Install Vercel Speed Insights for Next.js by @vercel[bot] in #1

New Contributors

• @vercel[bot] made their first contribution in #1

Full Changelog: https://github.com/Jamessfks/mace/commits/MACE-Web-Interface