Part 4 - Results: HDNNP and free energy profile of the first step of the Strecker synthesis

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 represent the final high-dimensional neural network potential (HDNNP) and the free energy profile obtained with this HDNNP.
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The .nn and .data files are the input files needed to perform a molecular dynamics (MD) simulation with the HDNNP. The software LAMMPS with the interface n2p2 enables such a simulation. These files are compliant with n2p2 version 2.2.0 (and previous version).