Implementation of distortion symmetry for the nudged elastic band method with DiSPy
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DOI: 10.1038/s41524-019-0188-x
Abstract: The nudged elastic band (NEB) method is a commonly used approach for the calculation of minimum energy pathways of kinetic processes. However, the final paths obtained rely heavily on the nature of the initially chosen… read more here.
Keywords: elastic band; method; distortion symmetry; symmetry ... See more keywords