Inorganic–organic domain dataset

The integrated inorganic–organic domain dataset used to train the MACE-Osaka24 models—composed of the inorganic MPtrj dataset and the organic SPICE, QMug, water clusters, and Tripeptides (OFF23) datasets was generated using via the Total Energy Alignment (TEA) method. If you use any of these datasets, please cite the following papers.@article{deng2023chgnet, title={CHGNet: Pretrained universal neural network potential for charge-informed atomistic modeling}, author={Bowen Deng and Peichen Zhong and KyuJung Jun and Janosh Riebesell and Kevin Han and Christopher J. Bartel and Gerbrand Ceder}, year={2023}, eprint={2302.14231}, archivePrefix={arXiv}, primaryClass={cond-mat.mtrl-sci}}<br>@misc{kovacs2023maceoff23, title={MACE-OFF23: Transferable Machine Learning Force Fields for Organic Molecules}, author={Dávid Péter Kovács and J. Harry Moore and Nicholas J. Browning and Ilyes Batatia and Joshua T. Horton and Venkat Kapil and William C. Witt and Ioan-Bogdan Magdău and Daniel J. Cole and Gábor Csányi}, year={2023}, eprint={2312.15211}, archivePrefix={arXiv},}<br>@article{eastman2023spice, title={Spice, a dataset of drug-like molecules and peptides for training machine learning potentials}, author={Eastman, Peter and Behara, Pavan Kumar and Dotson, David L and Galvelis, Raimondas and Herr, John E and Horton, Josh T and Mao, Yuezhi and Chodera, John D and Pritchard, Benjamin P and Wang, Yuanqing and others}, journal={Scientific Data}, volume={10}, number={1}, pages={11}, year={2023}, publisher={Nature Publishing Group UK London}}<br>@article{donchev2021quantum, title={Quantum chemical benchmark databases of gold-standard dimer interaction energies}, author={Donchev, Alexander G and Taube, Andrew G and Decolvenaere, Elizabeth and Hargus, Cory and McGibbon, Robert T and Law, Ka-Hei and Gregersen, Brent A and Li, Je-Luen and Palmo, Kim and Siva, Karthik and others}, journal={Scientific data}, volume={8}, number={1}, pages={55}, year={2021}, publisher={Nature Publishing Group UK London}}<br>@article{isert2022qmugs, title={QMugs, quantum mechanical properties of drug-like molecules}, author={Isert, Clemens and Atz, Kenneth and Jim{\'e}nez-Luna, Jos{\'e} and Schneider, Gisbert}, journal={Scientific Data}, volume={9}, number={1}, pages={273}, year={2022}, publisher={Nature Publishing Group UK London}}<br>@misc{shiota2024taming, title={Taming Multi-Domain, -Fidelity Data: Towards Foundation Models for Atomistic Scale Simulations}, author={Tomoya Shiota and Kenji Ishihara and Tuan Minh Do and Toshio Mori and Wataru Mizukami}, year={2024}, eprint={2412.13088}, archivePrefix={arXiv}, primaryClass={physics.chem-ph}}