Data for: Machine learning interatomic potentials for ordered mesoporous yttrium silicates

This dataset contains the files mentioned in the thesis, the three domain-specific Moment Tensor Potentials (MTPs) with their training sets, and instructions to create the Python environments. The files mentioned in the thesis, including Jupyter Notebooks and LAMMPS in.file(s), can be found in the directories "3 Methodology" and "Appendices", where they are sorted into subdirectories named according to the sections in which the files are referenced.

These files are described in greater detail in the master's thesis. The directory "MTPs and CFGs" is divided into three subdirectories corresponding to the three domain-specific MTPs, namely the "Energy Minimization", "Melt-Quench", and "Hydroxylation" potentials. For each MTP, the VASP OUTCARs of the training set structures are included, which are also given in the MLIP-3 (.cfg) format.