27 citations · 52 across the 10 of their papers we have counts for
5 papers · 1 filter
Local invertibility and sensitivity of atomic structure-feature mappings
Sergey N. Pozdnyakov, Liwei Zhang, Christoph Ortner +2
The increasingly common applications of machine-learning schemes to atomic-scale simulations have triggered efforts to better understand the mathematical properties of the mapping…
Crouzeix-Raviart finite element method for non-autonomous variational problems with Lavrentiev gap
Anna Kh. Balci, Christoph Ortner, Johannes Storn
We investigate the convergence of the Crouzeix-Raviart finite element method for variational problems with non-autonomous integrands that exhibit non-standard growth conditions. Wh…
QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned Interatomic Potentials
Huajie Chen, Christoph Ortner, Yangshuai Wang
We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional of…
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…
Physics-inspired structural representations for molecules and materials
Felix Musil, Andrea Grisafi, Albert P. Bartók +3
The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and…