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Methane--water GAP-models, their datasets and parameters


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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)
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