Part 2 - HDNNP files for the first part of the Strecker synthesis for all active learning cycles

They are the input files needed to perform a molecular dynamics (MD) simulation with these potentials. The software LAMMPS with the interface n2p2 enables such a simulation. These files are compliant with n2p2 version 2.2.0 (and previous version).

For all 19 active learning cycles 3 HDNNPs are provided. For each HDNNP the following files are provided: input.nn: Contains all keywords needed for the preparation, training and prediction mode of the HDNNP. A detailed description of the keywords is found in runner.pages.gwdg.de/runner/1.3/ scaling.data: Files is needed to rescale atomic centered symmetry functions in the same way as was defined by the reference dataset. weights.xxx.data: Contains the weights of the atomic neural network of element with atomic number xxx.

This dateset is part of the dataverse "HDNNP for Strecker synthesis" which contains three other datasets referenced below. Details regarding the DFT code used to generate reference data which are represented by the HDNNPs can be found in the dataset "Input files for DFT calculations and MD simulations"