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Characterizing High-Capacity Janus Aminobenzene-Graphene Anode for Sodium-Ion Batteries with Machine Learning
Claudia Islas-Vargas, L. Ricardo Montoya, Carlos A. Vital-José +3
Sodium-ion batteries require anodes that combine high capacity, low operating voltage, fast Na-ion transport, and mechanical stability, which conventional anodes struggle to delive…
Machine Learned Force Fields: Fundamentals, its reach, and challenges
Carlos A. Vital, Román J. Armenta-Rico, Huziel E. Sauceda
Highly accurate force fields are a mandatory requirement to generate predictive simulations. In this regard, Machine Learning Force Fields (MLFFs) have emerged as a revolutionary a…
BIGDML: Towards Exact Machine Learning Force Fields for Materials
Huziel E. Sauceda, Luis E. Gálvez-González, Stefan Chmiela +3
Machine-learning force fields (MLFF) should be accurate, computationally and data efficient, and applicable to molecules, materials, and interfaces thereof. Currently, MLFFs often…