36 citations · 47 across the 2 of their papers we have counts for
3 papers
Automated free energy calculation from atomistic simulations
Sarath Menon, Yury Lysogorskiy, Jutta Rogal +1
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational too…
Performant implementation of the atomic cluster expansion (PACE): Application to copper and silicon
Yury Lysogorskiy, Cas van der Oord, Anton Bochkarev +8
The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant…
Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation
Sarath Menon, Grisell Díaz Leines, Ralf Drautz +1
We investigate the atomistic mechanism of homogeneous nucleation during solidification in molybdenum employing transition path sampling. The mechanism is characterized by the forma…