保存先:
| 主要な著者: | , , , , |
|---|---|
| フォーマット: | Recurso digital |
| 言語: | |
| 出版事項: |
Zenodo
2025
|
| オンライン･アクセス: | https://doi.org/10.5281/zenodo.17359257 |
| タグ: |
タグ追加
タグなし, このレコードへの初めてのタグを付けませんか!
|
目次:
- <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>