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Towards reliable calculations of thermal rate constants: ring polymer molecular dynamics for the OH + HBr Br + HO reaction
Ivan S. Novikov, Edgar M. Makarov, Alexander V. Shapeev +1
We combined Moment Tensor Potential (MTP) and Ring Polymer Molecular Dynamics (RPMD) for calculating the thermal rate constants of the OH + HBr system. We used the active learning…
Assessing Parameters for Ring Polymer Molecular Dynamics Simulations at Low Temperatures: DH+H Chemical Reaction
Ivan S. Novikov, Yury V. Suleimanov, Alexander V. Shapeev
Ring polymer molecular dynamics (RPMD) is an accurate method for calculating thermal chemical reaction rates. It has recently been discovered that low-temperature calculations are…
Ring Polymer Molecular Dynamics and Active Learning of Moment Tensor Potential for Gas-Phase Barrierless Reactions: Application to S + H2
Ivan S. Novikov, Alexander V. Shapeev, Yury V. Suleimanov
Ring polymer molecular dynamics (RPMD) has proven to be an accurate approach for calculating thermal rate coefficients of various chemical reactions. For wider application of this…
Automated Calculation of Thermal Rate Coefficients using Ring Polymer Molecular Dynamics and Machine-Learning Interatomic Potentials with Active Learning
Ivan S. Novikov, Yury V. Suleimanov, Alexander V. Shapeev
We propose a methodology for fully automated calculation of thermal rate coefficients of gas phase chemical reactions, which is based on combining the ring polymer molecular dynami…
Machine learning of molecular properties: locality and active learning
Konstantin Gubaev, Evgeny V. Podryabinkin, Alexander V. Shapeev
In recent years the machine learning techniques have shown a great potential in various problems from a multitude of disciplines, including materials design and drug discovery. The…