CMolsC-1 Quantum Chemical Test Set

This is a set of 13 archetypes and 66 prototypes found using topological descriptors. Geometries have been optimised at the wB97X-D3/6-31G*(d) level of theory and have been taken from CCCBDB. All files are in XYZ format, and the naming convention is ID_A.xyz or ID_P.xyz, where ID is the unique ID number and A (or P) denotes archetype (or prototype). Archetypes were found using archetypal analysis and prototypes were found using k-means clustering. A table is provided in the supporting documents with ID, casno, charge and multiplicity information.

本数据集包含通过拓扑描述符识别得到的13种基元（archetypes）与66种原型（prototypes）。所有分子几何结构均在wB97X-D3/6-31G*(d)理论级别下完成几何优化，数据取自CCCBDB。所有文件均采用XYZ格式，命名规则为ID_A.xyz或ID_P.xyz，其中ID为唯一编号，A（或P）分别代表基元与原型。基元通过基元分析（archetypal analysis）识别得到，原型则通过k-means聚类（k-means clustering）获得。辅助文档中附带了包含编号、CAS号、电荷与多重度信息的表格。