V 1.2.0 Stable MACE Web Interface

This release marks the transition from active development to a validated, production-ready tool. Every calculation path has been tested end-to-end:

1. All 3 calculation types verified: single-point energy & forces, geometry optimization (BFGS), and molecular dynamics (NVE/NVT/NPT) produce scientifically correct results across both foundation models

2. Automated validation suite: a dedicated validate_calculation.py script checks energy bounds (model-aware for MACE-MP-0 vs MACE-OFF reference conventions), force conservation, interatomic distances, lattice validity, trajectory stability, and parameter sanity (including D3 dispersion double-counting detection)

3. Model verification: MACE-MP-0 on Si bulk returns -5.37 eV/atom with near-zero equilibrium forces; MACE-OFF on H2O achieves perfect force conservation; ethanol geometry optimization converges in 4 steps

4. 14 benchmark structures spanning bulk crystals (Si, Cu, NaCl, Fe, diamond), molecular systems (H2O, ethanol, methane, benzene, aspirin), non-covalent complexes (water dimer, methane dimer), and surfaces (Cu(111), Si(111))

5. Streamlined feature set: removed the experimental 2D molecule sketcher to focus on the validated file-upload and catalog-based workflow

6. Dual-mode backend: local Python subprocess for development, remote FastAPI on Hugging Face Spaces for production — both tested and operational

7. MACE Link sharing: every calculation becomes a permanent, shareable URL backed by Supabase with row-level security

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