Determining the optimal filling of the surface with a linker with Universal Force Field and Reax Force Field
收藏Most Wiedzy Open Research Data Catalog2026-04-17 收录
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The DataSet contains the atomic slabs of diamond surfaces with ATP molecules in water. The calculated data includes different sized surfaces from 90 Angstrom^2 to 691 Angstrom^2. Structures were relaxed using the Reax Force Field method with the Limited Memory Broyden–Fletcher–Goldfarb–Shanno algorithm. Structures were calculated with a convergence criterion for the atomic forces below 0.001eV/Angstrom, and the convergence criterion for the maximum difference between the internal stress and the target stress was set below 1 atm. Calculated results include the Total Energy of slabs needed for adsorption calculations.
提供机构：
Bartłomiej Dec
