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Found 3 papers, 1 papers with code
Atomic-Level Features for Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations
Therefore, these descriptions fail to predict the reactivity of unobserved molecules, for example in the case of large molecules or solids.
Computational Physics
Dataset of Random Relaxations for Crystal Structure Search of Li-Si System
We illustrate the usage of the dataset by training graph neural networks to predict structural relaxations from randomly generated structures.
Reversible Electrochemical Phase Change in Monolayer to Bulk MoTe2 by Ionic Liquid Gating
Transition metal dichalcogenides (TMDs) exist in various crystal structures with semiconducting, semi-metallic, and metallic properties.
Materials Science
