A machine learning platform for the discovery of materials
Abstract For photovoltaic materials, properties such as band gap $$E_{g}$$ E g are critical indicators of the material’s suitability to perform a desired function. Calculating $$E_{g}$$ E g is often performed using Density Functional Theory (DFT) methods, although more accurate calculation are perfo...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2021-05-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-021-00518-y |