2605.22698
2026-05-22
physics.chem-ph
Machine Learning Interatomic Potentials: Advancing Open-Source Software for Efficient and Scalable Molecular Simulation
机器学习互作用势:推动开源软件以实现高效且可扩展的分子模拟
Christoph Brunken, Titouan Cormier, Lucien Walewski, Marco Carobene, Yessine Khanfir, Zachary Weller-Davies, Miguel Bragança, Armand Picard, Adrien Pichard, Leon Wehrhan, Heloise Chomet, Eszter Varga-Umbrich, Marie Bluntzer, Massimo Bortone, Valentin Heyraud, Silvia Acosta-Gutiérrez, Jules Tilly, Olivier Peltre
AI总结
本文提出mlip v2,通过统一且可扩展的框架提升分子模拟的效率和可扩展性,引入了新的API设计、高性能后端e3j以及新的能力如eSEN架构和NPT等模拟功能,从而扩大了MLIP的应用范围。