The AI model was utilized to calculate the hardness of the carbon species generated using XtalOpt – an open -source algorithm for crystal structure prediction developed in one of the participating research labs. The AI model for assessing hardness was trained utilizing the Automatic FLOW (AFLOW) database, a library of materials with properties that have been determined.
This procedure accelerates the material development significantly. The calculations still take significant amount of time, however, once the AI model is trained, the hardness will be predicted very fast and with reasonable accuracy.
Further information: Patrick Avery et al, Predicting superhard materials via a machine learning informed evolutionary structure search, npj Computational Materials (2019). DOI: 10.1038/s41524-019-0226-8
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