no code implementations • 3 Sep 2023 • Timofei Miryashkin, Olga Klimanova, Vladimir Ladygin, Alexander Shapeev
Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions.
no code implementations • 23 Jun 2023 • Olga Klimanova, Timofei Miryashkin, Alexander Shapeev
We present an algorithm for computing melting points by autonomously learning from coexistence simulations in the NPT ensemble.