Thermodynamics of alkali feldspar solid solutions with varying Al–Si order: atomistic simulations using a neural network potential - Accompanying Data

This dataset accompanies the manuscript: "Thermodynamics of alkali feldspar solid solutions with varying Al–Si order: atomistic simulations using a neural network potential". It contains: LAMMPS-data files of the relaxed 8x6x8 systems for the three ordering types across Na-K composition, template input files for the minimization and for the semi grand canonical Monte Carlo + molecular dynamics simulation, the training and testing data with and without the point charge correction, the neural network potential committee and a modified n2p2 source that is necessary for running the special weighted atom centered symmetry functions. The algorithm to create the Al-Si and Na-K disorder is hosted on https://github.com/alexgorfer/Alkali-feldspar-disorder-generator instead.