XtalOpt Version r12: An open-source evolutionary algorithm for crystal structure prediction
| Main Author: | Ballantyne, John |
|---|---|
| Other Authors: | Avery, Patrick, Toher, Cormac, Curtarolo, Stefano, Zurek, Eva |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 2018
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| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/jt5pvnnm39 |
Daftar Isi:
- Version 12 of XtalOpt, an evolutionary algorithm for crystal structure prediction, is now available for download from the CPC program library or the XtalOpt website, http://xtalopt.github.io. The new version includes: a method for calculating hardness using a machine learning algorithm within AFLOW-ML (Automatic FLOW for Materials Discovery — Machine Learning), the ability to predict hard materials, a generic optimizer (which allows the user to employ many optimizers that were previously not supported), and the ability to generate simulated XRD (X-ray diffraction) patterns.