GAP interatomic potential for C- and H-based systems

<p>&nbsp;</p> <p>This is a general-purpose Gaussian approximation potential (GAP [1]) for carbon and hydrogen based materials (CH).&nbsp;The potential is capabe of simulating various materials and molecules composed of C and H elements. The interatomic potential&nbsp; has been fitted with <strong>QUIP/GAP</strong> [1,2]&nbsp; using an extensive dataset of different configurations&nbsp; at the PBE level of theory [3] using the VASP code [4,5]. The dataset contains following structures :</p> <ul> <li>Dimers of carbon and hydrogen</li> <li>Trimers</li> <li>CH containing "soup" structures generated during iterative training</li> <li>QM9[6] molecules augmented to C and H containing molecules only</li> <li>Interactive molecules generated using active learning</li> <li>a-C dataset from [7]</li> <li>Bulk and surface carbon structures</li> <li>CH structures geneated using high pressure&nbsp;</li> </ul> <p>This potential includes&nbsp; van der Waals (vdW)<strong> </strong>corrections at the Tkatchenko-Scheffler (TS) level of theory [8] via a machine learning based local parametrization of dispersion interactions [9].&nbsp;</p>