Dataset of MoS2 monolayer from AIMD trajectory

<p><strong>MoS2 MD dataset</strong></p> <p>This directory contains the monolayer MoS2 dataset obtained from an AIMD trajectory run at 750K. This dataset was initially used for the development of a Stillinger-Weber potential.&nbsp;Detailed description of the data can be found in the paper below.&nbsp;</p> <p><br><strong>Units</strong></p> <p>Coordinates: Angstrom<br>Energy: eV<br>Forces: eV/Angstrom</p> <p><br><strong>Reference&nbsp;</strong></p> <p>A force-matching Stillinger-Weber potential for MoS2: Parameterization and Fisher information theory based sensitivity analysis.&nbsp;Wen, M., Shirodkar, S. N., Plech&aacute;č, P., Kaxiras, E., Elliott, R. S., &amp; Tadmor, E. B.&nbsp;Journal of Applied Physics, 122(24), 2017.</p>