MACE, CHGNet, Nequix, SevenNet, Orb, MatterSim universal machine learning interatomic potentials (u-MLIPs)

Use MACE, CHGNet, SevenNet, Nequix, Orb, MatterSim, or PET-MAD universal machine learning interatomic potentials (uMLIP) in interactive interface for atomistic simulations

If you like the app, please cite: Lebeda, M., Drahokoupil, J., Mazáčová, V., & Vlčák, P. (2026). Revealing interstitial energetics in Ti-23Nb-0.7Ta-2Zr gum metal base alloy via universal machine learning interatomic potentials. Journal of Materials Research and Technology, 41, 6766–6774.

Compile the application from GitHub: https://github.com/bracerino/uMLIP-Interactive

Universal MACE, CHGNet, SevenNet, Nequix, Orb, MatterSim, and PET-MAD machine learning interatomic potentials for calculations of single-point energies, geometry optimization, phonons, elastic properties, genetic algorithm for substitutes / vacancies, and molecular dynamics using an in interactive interface.

Multiple structures can be uploaded at once and the calculations run in batch mode.