Methane--water GAP-models, their datasets and parameters
Repository URI
Repository DOI
No Thumbnail Available
Type
Dataset
Change log
Authors
Szekely, Eszter
Description
Water and methane--water GAP-models to describe the 2B and 3B interactions including up to one methane molecule. Summing them with the TTM4Fmod water model (from the MBpol's OpenMM plugin), the model approximates the CCSD(T)-F12a/AVTZ quantum chemical level. For details, see the README files and the PhD thesis of the author.
Version
Software / Usage instructions
For running the GAPs, the QUIP software is needed (https://github.com/libAtoms/QUIP). These potentials are built using the delta-learning strategy, the baseline force field is the TTM4Fmod from the MB-pol software.
The datasets use the extended .xyz format (that can be read by e.g. QUIP or ASE (https://wiki.fysik.dtu.dk/ase/). To fit some of these GAPs, other input files are also needed, which are uploaded in a separate .zip.
Keywords
GAP, machine learning, methane, water, atomistic modelling
Publisher
Sponsorship
Peterhouse Research Studentship
BP International Centre for Advanced Materials (BP-ICAM)