Libdescriptor: Fully differentiable atomic descriptors¶
Libdescriptor is a library for computing atomic descriptors. It is written in C++ and has extensive Python bindings. It is designed to be fast and flexible, and to be easily extended with new descriptors. Its major design goal include using automatic differentiation to compute derivatives of the descriptors, and to be able to compute derivatives of the descriptors with respect to the descriptor parameters. It uses state of the art Enzyme AD library for automatic differentiation.
Libdescriptor comes bundled with minimal support for neighbor lists, and ability to compute descriptors for ASE atoms objects. Libdescriptor provides a unified API to compute and train the descriptors in Python and transfer the descriptors to C++ for production MD simulations.
