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

This dateset is part of the dataverse "HDNNP for Strecker synthesis" which contains three other datasets referenced below. The construction of a high-dimensional neural network potential (HDNNP) able to determine the free energy profile of the first part of the Strecker synthesis was done in an active learning process. This required fitting HDNNPs, the propagation of molecular dynamics (MD) simulation employing umbrella sampling, identifying new structures and the computation of energies and forces with e.g. a DFT method. Finally, a reliable HDNNP and a converged free energy profile is obtained. The four datasets of the dataverse contain separately 1) the input files for FHI-aims and MD simulations, 2) the obtained HDNNPs, 3) the obtained new configurations and 4) the final HDNNP and free energy profile.
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The files of this dataset are input and weights files representing high-dimensional neural network potentials (HDNNPs). 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).
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For all 19 active learning cycles 3 HDNNPs are provided.
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For each HDNNP the following files are provided:
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<b>input.nn</b>: Contains all keywords needed for the preparation, training and prediction mode of the HDNNP. A detailed description of the keywords is found in https://runner.pages.gwdg.de/runner/1.3/
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<b>scaling.data</b>: Files is needed to rescale atomic centered symmetry functions in the same way as was defined by the reference dataset.
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<b>weights.xxx.data</b>: Contains the weights of the atomic neural network of element with atomic number xxx.
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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"