XtalOpt

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XtalOpt is an open-source code, published under the “NEW” BSD License, designed to perform multi-objective evolutionary search for novel functional materials. Local optimizations can be performed using a variety of explicitly supported first-principles codes and classical force fields (e.g. VASP, Quantum-Espresso, Abinit, and GULP); while any desired total energy calculation tool (e.g., machine learning potentials) can be utilized through scripting.

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Any opinions, findings, and conclusions or recommendations expressed on this website are those of the participants and do not necessarily reflect the views of the National Science Foundation or the participating institutions. This site is maintained collaboratively by principal investigators with Designing Materials to Revolutionize and Engineer our Future awards, independent of the NSF.

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