SI2-SSE: Enabling Chemical Accuracy in Computer Simulations: An Integrated Software Platform for Many-Body Molecular Dynamics

We present software elements that enable computer simulations of molecular systems with unprecedented accuracy based on the many-body molecular dynamics (MB-MD) methodology. MB-MD is built upon a rigorous many-body expansion of interaction energies resulting in a fully transferable representation of potential energy surfaces that are derived entirely from correlated electronic structure data without resorting to empirical parameters.

Our software includes a Python based workflow system for machine learning of many-body potential energy functions (PEFs) that integrates numerical tools for generating molecular configurations, electronic structure calculations, training set generation, PEF code generation, PEF parameter training, and PEF export for simulation codes, facilitated via centralized database storage.

We also present a high-performance, vectorized and OpenMP parallel C++ code for MB-MD simulations including periodic boundary conditions. It contains an API for easy integration with simulation codes and is coupled to the open source i-PI MD driver and free energy toolkit PLUMED.