Publications

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2021

Improved description of atomic environments using low-cost polynomial functions with compact support

Bircher, Martin P; Singraber, Andreas; Dellago, Christoph

Improved description of atomic environments using low-cost polynomial functions with compact support Journal Article

In: Machine Learning: Science and Technology, 2 (3), pp. 035026, 2021.

Abstract | Links | BibTeX | Tags: P12, pre-TACO

2020

Ab initio structure and thermodynamics of the RPBE-D3 water/vapor interface by neural-network molecular dynamics

Wohlfahrt, Oliver; Dellago, Christoph; Sega, Marcello

Ab initio structure and thermodynamics of the RPBE-D3 water/vapor interface by neural-network molecular dynamics Journal Article

In: The Journal of Chemical Physics, 153 (14), pp. 144710, 2020.

Abstract | Links | BibTeX | Tags: P12, pre-TACO

2019

Phase stability of the ice XVII-based CO2 chiral hydrate from molecular dynamics simulations

Michl, Jakob; Sega, Marcello; Dellago, Christoph

Phase stability of the ice XVII-based CO2 chiral hydrate from molecular dynamics simulations Journal Article

In: The Journal of Chemical Physics, 151 (10), pp. 104502, 2019.

Abstract | Links | BibTeX | Tags: P12, pre-TACO

Parallel Multistream Training of High-Dimensional Neural Network Potentials

Singraber, Andreas; Morawietz, Tobias; Behler, Jörg; Dellago, Christoph

Parallel Multistream Training of High-Dimensional Neural Network Potentials Journal Article

In: Journal of Chemical Theory and Computation, 15 (5), pp. 3075–3092, 2019.

Abstract | Links | BibTeX | Tags: P12, pre-TACO

Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials

Singraber, Andreas; Behler, Jörg; Dellago, Christoph

Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials Journal Article

In: Journal of Chemical Theory and Computation, 15 (3), pp. 1827–1840, 2019.

Abstract | Links | BibTeX | Tags: P12, pre-TACO

Ab initio thermodynamics of liquid and solid water

Cheng, Bingqing; Engel, Edgar A; Behler, Jörg; Dellago, Christoph; Ceriotti, Michele

Ab initio thermodynamics of liquid and solid water Journal Article

In: Proceedings of the National Academy of Sciences, 116 (4), pp. 1110–1115, 2019.

Abstract | Links | BibTeX | Tags: P12, pre-TACO