Supporting Datasets for: Stable and Accurate Atomistic Simulations of Flexible Molecules using Conformationally Generalisable Machine Learned Potentials

Supporting datasets for: Stable and Accurate Atomistic Simulations of Flexible Molecules using Conformationally Generalisable Machine Learned Potentials.For each of aspirin, paracetamol and salicylic acid there are 5 datasets. Three of the datasets (MD-300K, MD-500K and Meta-300K) contain 10,000 structures; these were generated by sampling every 1 ps from 10 ns molecular dynamics simulations in the gas phase using GAFF. Two of the datasets (phi-scan and psi-scan) contain 72 structures; these were generated by rotating the dihedral angles defined by φ and ψ in the paper. All energies and forces were calculated at the B3LYP-D3/6-31G* level of theory. For each dataset, energies in energies.txt are given in units of kcal/mol, Cartesian atomic forces in forces.txt are given in units of kcal/mol/ångstrom and coordinates in coords.txt are given in units of ångstrom. Nuclear charges, which define the atom ordering, are provided in nuclear_charges.txt.

本配套数据集用于基于构象可泛化机器学习势（Conformationally Generalisable Machine Learned Potentials）实现柔性分子的稳定精准原子级模拟。针对阿司匹林（aspirin）、对乙酰氨基酚（paracetamol）与水杨酸（salicylic acid）三类分子，各对应5组数据集。其中三组数据集（MD-300K、MD-500K与Meta-300K）各包含10000个结构，通过从10 ns气相分子动力学模拟中每1 ps采样一次生成，模拟过程采用GAFF力场完成。剩余两组数据集（phi-scan与psi-scan）各包含72个结构，通过旋转本文中定义的φ与ψ二面角生成。所有结构的能量与原子力均在B3LYP-D3/6-31G*理论级别下计算得到。每组数据集的文件数据如下：energies.txt存储能量数据，单位为kcal/mol；forces.txt存储笛卡尔原子力数据，单位为kcal/mol/埃（ångstrom）；coords.txt存储原子坐标数据，单位为埃（ångstrom）。用于定义原子排列顺序的核电荷数据存储于nuclear_charges.txt文件中。