XtalOpt: An open-source evolutionary algorithm for crystal structure prediction

By David C. Lonie, Eva Zurek. Computer Physics Communications, 2011

313 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Materials Chemistry, Molecular Biology

View Paper: https://www.semanticscholar.org/paper/4b336571e3ba92a85522e0ee0997a91fef0d4f91

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Noel M. O'Boyle
2. Geoffrey R. Hutchison
3. Chris Morley
4. Shitong Luo
5. Junmei Wang

In Materials Chemistry

1. J. A. Flores-Livas
2. Noel M. O'Boyle
3. G. Profeta
4. A. Sanna
5. Shitong Luo
6. Junmei Wang
7. Dongsheng Cao
8. Qingsong Xu

In Molecular Biology

1. J. A. Flores-Livas
2. Noel M. O'Boyle
3. Geoffrey R. Hutchison
4. Chris Morley
5. Ryotaro Arita
6. M. Eremets
7. G. Profeta
8. A. Sanna

Citations in the corpus

• Open Babel: An open chemical toolbox (2011, background): “XtalOpt Extension to Avogadro for crystal-structure prediction [89] http://xtalopt.”
• A perspective on conventional high-temperature superconductors at high pressure: Methods and materials (2019, methodology): “rials for superconductivity [307, 308, 309, 310]. Another implementation of evolutionary algorithms is XtalOpt, An Open-Source Evolutionary Algorithm for Crystal Structure Prediction, by Lonie et al. [311, 312, 313]. XtalOpt features a periodic displacement (ripple) operator which is ideally suited ”