choderalab/refit-espaloma: Preprocessed data to train espaloma-0.3

This is a collection of preprocessed data used to train <strong>espaloma-0.3</strong>, which is published in: Kenichiro Takaba, Iván Pulido, Pavan Kumar Behara, Mike Henry, Hugo MacDermott Opeskin, John D. Chodera, Yuanqing Wang. "Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond" (arXiv:2307.07085) The provided data is compatible with the data generated at https://github.com/choderalab/refit-espaloma/tree/main/openff-default/02-train/merge-data.本数据集为经预处理的数据合集，用于训练**espaloma-0.3**。该模型相关研究成果发表于：Kenichiro Takaba、Iván Pulido、Pavan Kumar Behara、Mike Henry、Hugo MacDermott Opeskin、John D. Chodera、Yuanqing Wang. 《用于蛋白质-配体体系及其他相关体系模拟的机器学习分子力学力场》（arXiv:2307.07085）。本数据集与https://github.com/choderalab/refit-espaloma/tree/main/openff-default/02-train/merge-data 路径下生成的数据兼容。