Data from "Transferability of data-driven, many-body models for CO2 simulations in the vapor and liquid phases"

This dataset comprises of data associated with the publication
"Transferability of data-driven, many-body models for CO2 simulations
in the vapor and liquid phases", which can be found at
https://doi.org/10.1063/5.0080061. The data includes calculations for a
Many-Body decomposition, virial coefficient calculations, orientational
molecular scan energies, potential energy fields, correlation plots of
training and testing data, vapor-liquid equilibrium simulations, liquid
density simulations, and solid cell simulations.

本数据集关联的学术论文为《用于气相与液相CO₂模拟的数据驱动多体模型的可迁移性》，该论文可通过链接https://doi.org/10.1063/5.0080061获取。本数据集包含以下类型的计算数据：多体分解（Many-Body decomposition）计算、维里系数（virial coefficient）计算、分子取向扫描能量、势能场、训练与测试数据集的相关性分布图、气液平衡模拟、液相密度模拟以及固相晶胞模拟。