Libmbd

Libmbd contains implementations of the many-body dispersion (MBD) method in several programming languages and frameworks:

• The Fortran implementation is the reference, most advanced implementation, with support for analytical gradients and distributed parallelism, and additional functionality beyond the MBD method itself. It provides a low-level and a high-level Fortran API, and a C API. Furthermore, Python bindings to the C API are provided.
• The Python/Numpy implementation is intended for prototyping, and as a high-level language reference.
• The Python/Tensorflow implementation is an experiment that should enable rapid prototyping of machine learning applications with MBD.

The Python-based implementations as well as Python bindings to the Libmbd C API are accessible from the Python package called Pymbd.