An evaluation framework for machine learning models simulating high-throughput materials discovery.
Interface for simulations and standalone Python script generation with universal machine-learning interatomic potentials (MACE, CHGNet, SevenNet, NequIP, ORB, Allegro, MatterSim, UPET, GRACE, UMA, ALIGNN-FF)
Meta's UMA and Orbital Materials' Orb-v3/OrbMol interatomic potential models, running on Tenstorrent hardware.
The Orchestrator is an integrated software package for building, training, testing, augmenting, running, and analyzing interatomic potentials (IAPs) and their simulations.
SO(3)-equivariant interatomic potential (MLIP) using per-edge SO(2) features
Run machine-learning potentials using VASP style inputs.
Loads Crystallography Open Database structures, filters them for CHGNet, and streams live relaxations after substitution, vacancy or strain edits. 27.8% of COD qualifies.
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