Fast general two- and three-body interatomic potential

Understand

We introduce a new class of machine learning interatomic potentials - fast General Two- and Three-body Potential (GTTP), which is as fast as conventional empirical potentials and require computational time that remains constant with increasing fitting flexibility.

• GTTP does not contain any assumptions about the functional form of two- and three-body interactions.
• These interactions can be modeled arbitrarily accurately, potentially by thousands of parameters not affecting resulting computational cost.
• Time complexity is O(1) per every considered pair or triple of atoms.