4616343
doi
10.5281/zenodo.4616343
oai:zenodo.org:4616343
Miguel A. Caro
Aalto University
GAP interatomic potential for C60
Heikki Muhli
Aalto University
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
<p>This is a <strong>Gaussian approximation potential</strong> (GAP [1]) for <strong>carbon</strong>. The potential can be used to model <strong>general</strong> carbon systems, but is particularly geared towards modeling systems containing<strong> C<sub>60</sub> molecules and graphitic carbons</strong>. It has been fitted with <strong>QUIP/GAP</strong> [1,2] by recomputing the a-C database of Deringer and Csányi [3] at the PBE level of theory [4] using the VASP code [5,6]. The a-C database from [3] has been augmented significantly to include other atomic structures, namely:</p>
<ul>
<li>Dimers at closer interatomic separation than in [3]</li>
<li>Trimers</li>
<li>Graphite and graphene (including bilayer graphene) throughout the entire exfoliation curve at different levels of biaxial strain</li>
<li>Glassy carbon</li>
<li>Isolated strained and distorted C<sub>60</sub> molecules, interacting C<sub>60</sub> dimers and colliding C<sub>60</sub> dimers</li>
<li>Different surface reconstructions of diamond</li>
</ul>
<p>The main technical novelty introduced in this potential is <strong>van der Waals</strong> (vdW) <strong>corrections</strong> at different levels. It incorporates vdW corrections at the Tkatchenko-Scheffler (TS) level of theory [7] via a <strong>new machine learning based local parametrization of dispersion interactions</strong>. Environment independent ("fixed C<sub>6</sub>") vdW corrections can also be used (mostly for banchmarking, since the new TS approach is superior). Check the comments in the gap_files/carbon.gap file for details.</p>
<p>For the underlying PBE fit, this potential uses 2-body (distance_2b) and 3-body (angle_3b) descriptors [3] plus SOAP-type descriptors (soap_turbo) [8,9], as implemented in the <strong>TurboGAP</strong> code [10]. For the Hirshfeld volume fit, the potential reuses the soap_turbo descriptors for computational efficiency. The files can be used both with QUIP/GAP (compiled with the TurboGAP libraries) and TurboGAP.</p>
<p>The authors acknowledge funding from the <a href="http://aka.fi">Academy of Finland</a> (grants 321713, 329483 and 330488) and computational resources from the Finnish Center for Scientific Computing (<a href="http://csc.fi">CSC</a>) and Aalto University's <a href="http://scicomp.aalto.fi">Science IT project</a>.</p>
<p>More details can be found in this paper:</p>
<blockquote>
<p><a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.104.054106"><strong>Machine learning force fields based on local parametrization of dispersion interactions: Application to the phase diagram of C<sub>60</sub></strong></a><br>
Heikki Muhli, Xi Chen, Albert P. Bartók, Patricia Hernández-León, Gábor Csányi, Tapio Ala-Nissila, and Miguel A. Caro<br>
Phys. Rev. B 104, 054106 (2021)</p>
</blockquote>
<p><strong>References</strong></p>
<ol>
<li>A.P. Bartók, M.C. Payne, R. Kondor, and G. Csányi. Phys. Rev. Lett. <strong>104</strong>, 136403 (2010).</li>
<li>LibAtoms: <a href="http://libatoms.github.io">https://libatoms.github.io</a></li>
<li>V.L. Deringer and G. Csányi. Phys. Rev. B <strong>95</strong>, 094203 (2017).</li>
<li>J.P. Perdew, K. Burke, and M. Ernzerhof. Phys Rev. Lett. <strong>77</strong>, 3865 (1996).</li>
<li>VASP: <a href="http://vasp.at">http://vasp.at</a></li>
<li>G. Kresse and J. Furthmüller. Phys. Rev. B <strong>54</strong>, 11169 (1996).</li>
<li>A. Tkatchenko and M. Scheffler. Phys. Rev. Lett. <strong>102</strong>, 073005 (2009).</li>
<li>A.P. Bartók, R. Kondor, and G. Csányi. Phys. Rev. B <strong>87</strong>, 184115 (2013).</li>
<li>M.A. Caro. Phys. Rev. B <strong>100</strong>, 024112 (2019).</li>
<li>TurboGAP: <a href="http://turbogap.fi">http://turbogap.fi</a></li>
</ol>
<p><strong>Contact</strong></p>
<p>Miguel A. Caro: mcaroba@gmail.com or miguel.caro@aalto.fi</p>
Zenodo
2021-03-18
info:eu-repo/semantics/other
4616342
1646058890.935717
7735490
md5:735d0daab3fd40fb58dd95eebad43c4b
https://zenodo.org/records/4616343/files/gap_files.tar.gz
public
10.5281/zenodo.4616342
isVersionOf
doi