WS22_sma

Configurations of sma from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.WS22数据集的小分子组装体（small molecule assemblies, SMA）构型。WS22数据库将维格纳采样（Wigner sampling）与几何插值（geometry interpolation）相结合，生成118万个分子几何结构，并将其平均划分为10个独立数据集，涵盖尺寸与化学复杂度各不相同的柔性有机分子。除用于构建势能面（potential energy surfaces）所需的势能与作用力数据外，WS22数据库还提供多种其他量子化学性质（quantum chemical properties），所有性质均通过对每个分子几何结构进行单点能计算（single-point calculations）获得。所有量子化学计算均通过Gaussian 09程序完成。

搜集汇总

背景与挑战

背景概述

WS22_sma数据集是一个包含118万个分子几何构型的集合，基于WS22数据库通过Wigner采样和几何插值生成，涵盖10个独立数据集，涉及不同大小和化学复杂度的柔性有机分子。该数据集提供了势能、力以及通过Gaussian 09程序计算的其他量子化学性质，主要用于构建和分析势能面。