187 citations
- Montanuniversität LeobenAT10 papers
- KTH Royal Institute of TechnologySE8 papers
- Centre National de la Recherche ScientifiqueFR5 papers
- Graz University of TechnologyAT5 papers
- Centre de Physique ThéoriqueFR4 papers
- École PolytechniqueFR4 papers
- Skolkovo Institute of Science and TechnologyRU4 papers
- University of GenevaCH4 papers
- Collège de FranceFR3 papers
- École Polytechnique Fédérale de LausanneCH3 papers
- FZU ‒ Institute of Physics of the Academy of Sciences of the Czech RepublicCZ3 papers
- Nawi GrazAT3 papers
6 papers · 1 filter
AutoPot: Automated and massively parallelized construction of Machine-Learning Potentials
Max Hodapp, Guillaume Anciaux
Machine-learning potentials (MLIPs) have been a breakthrough for computational physics in bringing the accuracy of quantum mechanics to atomistic modeling. To achieve near-quantum…
Exact average many-body interatomic interaction model for random alloys
Max Hodapp
Understanding the physical origin of deformation mechanisms in random alloys requires an understanding of their average behavior and, equally important, the role of local fluctuati…
Automated atomistic simulations of dissociated dislocations with ab initio accuracy
Laura Mismetti, Max Hodapp
In (M Hodapp and A Shapeev 2020 Mach. Learn.: Sci. Technol. 1 045005), we have proposed an algorithm that fully automatically trains machine-learning interatomic potentials (MLIPs)…
Equivariant Tensor Network Potentials
Max Hodapp, Alexander Shapeev
Machine-learning interatomic potentials (MLIPs) have made a significant contribution to the recent progress in the fields of computational materials and chemistry due to the MLIPs'…
Efficient flexible boundary conditions for long dislocations
Max Hodapp
We present a novel efficient implementation of the flexible boundary condition (FBC) method, initially proposed by Sinclair et al., for large single-periodic problems. Efficiency i…
Thermal vacancies in random alloys in the single-site mean-field approximation
Andrei V. Ruban
A formalism for the vacancy formation energies in random alloys within the single-site mean-filed approximation, where vacancy-vacancy interaction is neglected, is outlined. It is…