Acceleration of saddle-point searches with machine learning

Amp : A modular approach to machine learning in atomistic simulations

(2016) Alireza Khorshidi et al.   COMPUTER PHYSICS COMMUNICATIONS

Removing External Degrees of Freedom from Transition-State Search Methods using Quaternions

(2015) Marko Melander et al.   Journal of Chemical Theory and Computation

Improved initial guess for minimum energy path calculations

(2014) Søren Smidstrup et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding the Composition and Activity of Electrocatalytic Nanoalloys in Aqueous Solvents: A Combination of DFT and Accurate Neural Network Potentials

(2014) Nongnuch Artrith et al.   NANO LETTERS

Automated Transition State Searches without Evaluating the Hessian

(2012) Shaama Mallikarjun Sharada et al.   Journal of Chemical Theory and Computation

High-dimensional neural network potentials for metal surfaces: A prototype study for copper

(2012) Nongnuch Artrith et al.   PHYSICAL REVIEW B

High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS