Clay Neural Network (ClayNN) Potentials

A collection of models and various auxiliary materials to allow computational researchers to study molecular dynamics simulations of the kaolin minerals.

The data hosted at this URL is a collection of files necessary to perform molecular dynamics on the kaolin minerals (particularly kaolinite, dickite, and nacrite) using machine learning interatomic potentials. These files are separated into different 'models' where each model represents a different baseline calculation method used to produce the training data to the model. The framework for each model is a 2nd generational high-dimensional neural network potential and the files are provided to be used with the N2P2 code. Three distinct models are hosted at this URL in the form of ClayNN-D3, ClayNN-vdW, and ClayNN-SCAN.

A number of supplementary files are also included which describe; the creation of atomic symmetry functions with which to describe the kaolin system, the starting configurations used to start the molecular dynamics, inputs to the driver codes I-PI and LAMMPS.