Data used in the MD/ML framework described in the paper "Two-Fold Machine Learning and Molecular Dynamics Compu-tational Framework" by Christos Stavrogiannis, Filippos Sofos, Maria Sagri, Denis Vavougios, Theodoros E. Karakasidis.
Please cite when used: Stavrogiannis, C.; Sofos, F.; Sagri, M.; Vavougios, D.; Karakasidis, T.E. Twofold Machine-Learning and Molecular Dynamics: A Computational Framework. Computers 2024, 13, 2. https://doi.org/10.3390/computers13010002