Dataset of MoS2 monolayer from AIMD trajectory

MoS2 MD dataset 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. Detailed description of the data can be found in the paper below. Units Coordinates: AngstromEnergy: eVForces: eV/Angstrom Reference A force-matching Stillinger-Weber potential for MoS2: Parameterization and Fisher information theory based sensitivity analysis. Wen, M., Shirodkar, S. N., Plecháč, P., Kaxiras, E., Elliott, R. S., & Tadmor, E. B. Journal of Applied Physics, 122(24), 2017.