Data and models used in aims-PAX publication
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2025
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| _version_ | 1866901508579131392 |
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| author | Henkes, Tobias Sharma, Shubham Tkatchenko, Alexandre Rossi, Mariana Poltavsky, Igor |
| author_facet | Henkes, Tobias Sharma, Shubham Tkatchenko, Alexandre Rossi, Mariana Poltavsky, Igor |
| contents | <p>Data and models that were used in the original aims-PAX publication.</p> <p>Contains:</p> <ol> <li>aims-PAX settings used to generate the data for the Ac-F-A5-K MACE model.</li> <li>data (PBE+MBD-nl/light and PBE0+MBD-nl/intermediate) used for training the large Ac-F-A5-K MACE model.</li> <li>training settings used for training the large Ac-F-A5-K MACE model.</li> <li>the large Ac-F-A5-K MACE model itself</li> <li>MACE models created from aims-PAX runs that were tested on accuracy and stability.</li> <li>Test datasets for the MACE models created from aims-PAX runs (see 5.)</li> <li>Uncertainty, predictions, reference data etc. gained during one aims-PAX run, used for analyzing the quality of the uncertainty measure.</li> <li>MACE model for MD17</li> <li>train, valid and test data for MD17</li> <li>aims-PAX settings for MD17</li> <li>MACE model for paracetamol+water</li> <li>train, valid data for paracetamol+water</li> <li>optimized geometries for paracetamol+water</li> <li>starting geometries for paracetamol+water</li> <li>aims-PAX settings for paracetamol+water</li> </ol> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_17359257 |
| institution | Zenodo |
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| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Data and models used in aims-PAX publication Henkes, Tobias Sharma, Shubham Tkatchenko, Alexandre Rossi, Mariana Poltavsky, Igor <p>Data and models that were used in the original aims-PAX publication.</p> <p>Contains:</p> <ol> <li>aims-PAX settings used to generate the data for the Ac-F-A5-K MACE model.</li> <li>data (PBE+MBD-nl/light and PBE0+MBD-nl/intermediate) used for training the large Ac-F-A5-K MACE model.</li> <li>training settings used for training the large Ac-F-A5-K MACE model.</li> <li>the large Ac-F-A5-K MACE model itself</li> <li>MACE models created from aims-PAX runs that were tested on accuracy and stability.</li> <li>Test datasets for the MACE models created from aims-PAX runs (see 5.)</li> <li>Uncertainty, predictions, reference data etc. gained during one aims-PAX run, used for analyzing the quality of the uncertainty measure.</li> <li>MACE model for MD17</li> <li>train, valid and test data for MD17</li> <li>aims-PAX settings for MD17</li> <li>MACE model for paracetamol+water</li> <li>train, valid data for paracetamol+water</li> <li>optimized geometries for paracetamol+water</li> <li>starting geometries for paracetamol+water</li> <li>aims-PAX settings for paracetamol+water</li> </ol> |
| title | Data and models used in aims-PAX publication |
| url | https://doi.org/10.5281/zenodo.17359257 |