GAP interatomic potential for C- and H-based systems

This is a general-purpose Gaussian approximation potential (GAP [1]) for carbon and hydrogen based materials (CH). The potential is capabe of simulating various materials and molecules composed of C and H elements. The interatomic potential  has been fitted with QUIP/GAP [1,2]  using an extensive dataset of different configurations  at the PBE level of theory [3] using the VASP code [4,5]. The dataset contains following structures :Dimers of carbon and hydrogenTrimersCH containing "soup" structures generated during iterative trainingQM9[6] molecules augmented to C and H containing molecules onlyInteractive molecules generated using active learninga-C dataset from [7]Bulk and surface carbon structuresCH structures geneated using high pressure This potential includes  van der Waals (vdW) corrections at the Tkatchenko-Scheffler (TS) level of theory [8] via a machine learning based local parametrization of dispersion interactions [9].