science/chimes-calculator 1.0.2_1 DragonFly

The Chebyshev Interaction Model for Efficient Simulation (ChIMES) is a machine-learned interatomic potential that can target chemical reactivity. ChIMES models are able to approach quantum-accuracy through a systematically improvable explicitly many-bodied basis comprised of linear combinations of Chebyshev polynomials. ChIMES has successfully been applied to a number of condensed phase systems, including water under ambient and extreme conditions, molten carbon, and liquid carbon monoxide under planetary interior conditions. ChIMES can also be used as a many-body repulsive energy for the density functional based tight binding (DFTB) method.

The ChIMES calculator comprises a flexible tool set for evaluating ChIMES interactions (e.g. in simulations, single point calculations, etc). Users have the option of directly embedding the ChIMES calculator within their codes, or evaluating interactions through the beginner-friendly serial interface, each of which have Python, C++, C, and FORTRAN API's.