WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets
Abstract Multidimensional surfaces of quantum chemical properties, such as potential energies and dipole moments, are common targets for machine learning, requiring the development of robust and diverse databases extensively exploring molecular configurational spaces. Here we composed the WS22 datab...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-02-01
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| Series: | Scientific Data |
| Online Access: | https://doi.org/10.1038/s41597-023-01998-3 |