Extracting Atomic Environments for Machine Learning Interatomic Potentials

In order to appropriately capture large-scale material features and emergent phenomena via atomistic simulations, such as Molecular Dynamics (MD), the system scale can range up to hundreds of millions of atoms.

In order to appropriately capture large-scale material features and emergent phenomena via atomistic simulations, such as Molecular Dynamics (MD), the system scale can range up to hundreds of millions of atoms. However, the force-field models that drive those simulations are…