Dataset of MoS2 monolayer from AIMD trajectory
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下载链接：
https://zenodo.org/record/12553772
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资源简介：
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.
创建时间：
2024-06-26
