colabfit/flexible_molecules_JCP2021

该数据集包含了偶氮苯和甘氨酸分子的配置信息，其中偶氮苯分子通过三种不同的途径进行顺-反热反转的模拟，而甘氨酸则作为比较分子。所有模拟计算均采用FHI-aims软件和PBE交换-相关功能，结合Tkatchenko-Scheffler方法来处理vdW相互作用。数据集涵盖了多种不同条件下的MD模拟结果，包括不同温度下的长模拟和短模拟。This dataset includes configuration information of azobenzene and glycine molecules, with azobenzene undergoing cis-trans thermal inversion through three different pathways, and glycine serving as a comparative molecule. All simulation calculations were performed using the FHI-aims software with the PBE exchange-correlation functional and the Tkatchenko-Scheffler method for van der Waals interactions. The dataset covers MD simulation results under various conditions, including long and short simulations at different temperatures.