libdescriptor 0.2.3

Fully differentiable descriptors for atomistic systems

Libdescriptor

Supported Python versions: 3.8, 3.9, 3.10

Libdescriptor is a high performance descriptor library for providing access to fully differentiable descriptor functions. While libdescriptor is a general purpose descriptor library, it's API compatible with KIM models and associated projects. This will also provide uniform access to various selected descriptors for KLIFF using Pybind11 ports. For gradient calculations, Libdescriptor relies on Enzyme AD, which provides it with capability to trivially generate near analytical performance gradient functions. Use of Enzyme AD enables Libdescriptor to not only provide gradients against coordinates, but against hyperparameters as well, thus opening way for better optimized descriptors. This should enable rapid development, extension and deployment of various descriptors.

Installation

For AMD/Intel based Linux systems, we provide a precompiled binary package for libdescriptor. It can be installed using

pip install libdescriptor

Github Source: libdescriptor