This release marks the transition from active development to a validated, production-ready tool. Every calculation path has been tested end-to-end:
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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
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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)
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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
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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))
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Streamlined feature set: removed the experimental 2D molecule sketcher to focus on the validated file-upload and catalog-based workflow
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Dual-mode backend: local Python subprocess for development, remote FastAPI on Hugging Face Spaces for production — both tested and operational
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MACE Link sharing: every calculation becomes a permanent, shareable URL backed by Supabase with row-level security