36 citations · 47 across the 3 of their papers we have counts for
7 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…
Mastering processing-microstructure complexity through the prediction of thin film structure zone diagrams by generative machine learning models
Lars Banko, Yury Lysogorskiy, Dario Grochla +3
Thin films are ubiquitous in modern technology and highly useful in materials discovery and design. For achieving optimal extrinsic properties their microstructure needs to be cont…
NOMAD 2018 Kaggle Competition: Solving Materials Science Challenges Through Crowd Sourcing
Christopher Sutton, Luca M. Ghiringhelli, Takenori Yamamoto +7
Machine learning (ML) is increasingly used in the field of materials science, where statistical estimates of computed properties are employed to rapidly examine the chemical space…
BOPfox program for tight-binding and analytic bond-order potential calculations
T. Hammerschmidt, B. Seiser, M. E. Ford +11
Bond-order potentials (BOPs) provide a local and physically transparent description of the interatomic interaction. Here we describe the efficient implementation of analytic BOPs i…
Oxygen vacancies and hydrogen doping in LaAlO3/SrTiO3 heterostructures: electronic properties and impact on surface and interface reconstruction
I. I. Piyanzina, V. Eyert, Yu. V. Lysogorskiy +2
We investigate the effect of oxygen vacancies and hydrogen dopants at the surface and inside slabs of LaAlO3, SrTiO3, and LaAlO3/SrTiO3 heterostructures on the electronic propertie…