Search Results for author: Emile Maras

Found 1 papers, 0 papers with code

Minimum energy path calculations with Gaussian process regression

no code implementations30 Mar 2017 Olli-Pekka Koistinen, Emile Maras, Aki Vehtari, Hannes Jónsson

The calculation of minimum energy paths for transitions such as atomic and/or spin re-arrangements is an important task in many contexts and can often be used to determine the mechanism and rate of transitions.

regression

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