Dataset consisting of 350,000 DFT single point energy calculations from 219 different pure silica zeolite topologies for training machine learning force fields. Configurations taken from snapshots of NVT- and NPT-MD runs from 298 K – 1000 K, full details available at DOI: ...
Initial structures taken from IZA database. DFT parameters: PBE-D3BJ with 400 eV encut. Full VASP parameters can be found in the example INCAR file.