Image de couverture de livre

Iterative charge equilibration for fourth-generation high-dimensional neural network potentials

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Kocer, Emir, Singraber, Andreas, Finkler, Jonas A., Misof, Philipp, Ko, Tsz Wai, Dellago, Christoph, Behler, Jörg
Format:	Preprint
Publié:	2025
Sujets:	Materials Science
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

Accelerating fourth-generation machine learning potentials by quasi-linear scaling particle mesh charge equilibration
par: Gubler, Moritz, et autres
Publié: (2024)

Machine learning potentials for redox chemistry in solution
par: Kocer, Emir, et autres
Publié: (2024)

Free energy profiles for chemical reactions in solution from high-dimensional neural network potentials: The case of the Strecker synthesis
par: Tokita, Alea Miako, et autres
Publié: (2025)

Structure and thermodynamics of defects in Na-feldspar from a neural network potential
par: Gorfer, Alexander, et autres
Publié: (2024)

Perspective: Atomistic Simulations of Water and Aqueous Systems with Machine Learning Potentials
par: Omranpour, Amir, et autres
Publié: (2024)

Ab initio thermodynamics of liquid and solid water
par: Cheng, Bingqing, et autres
Publié: (2018)

Thermodynamics of alkali feldspar solid solutions with varying Al-Si order: atomistic simulations using a neural network potential
par: Gorfer, Alexander, et autres
Publié: (2024)

Mechanism and kinetics of sodium diffusion in Na-feldspar from neural network based atomistic simulations
par: Gorfer, Alexander, et autres
Publié: (2024)

Structure and dynamics of the magnetite(001)/water interface from molecular dynamics simulations based on a neural network potential
par: Romano, Salvatore, et autres
Publié: (2024)

Molecular Dynamics Simulations of $γ$-Belite(010)-Water Interfaces with High-Dimensional Neural Network Potentials
par: Prus, Bernadeta, et autres
Publié: (2025)

A High-Dimensional Neural Network Potential for Co$_3$O$_4$
par: Omranpour, Amir, et autres
Publié: (2024)

Insights into the Structure and Dynamics of Water at Co3O4(001) Using a High‐Dimensional Neural Network Potential
par: Amir Omranpour, et autres
Publié: (2025)

Insights into the Structure and Dynamics of Water at Co$_3$O$_4$(001) Using a High-Dimensional Neural Network Potential
par: Omranpour, Amir, et autres
Publié: (2025)

Molecular Dynamics Simulations of γ‐Belite(010)–Water Interfaces With High‐Dimensional Neural Network Potentials
par: Bernadeta Prus, et autres
Publié: (2026)

Data-Efficient Construction of High-Fidelity Graph Deep Learning Interatomic Potentials
par: Ko, Tsz Wai, et autres
Publié: (2024)

Almost cubes and fourth powers in short intervals
par: Chan, Tsz Ho
Publié: (2025)

Diabatic states of charge transfer with constrained charge equilibration
par: Kundu, Sohang, et autres
Publié: (2024)

Unsupervised identification of crystal defects from atomistic potential descriptors
par: Kývala, Lukáš, et autres
Publié: (2024)

Molecular Hessian matrices from a machine learning random forest regression algorithm
par: Domenichini, Giorgio, et autres
Publié: (2023)

Structure of the water/magnetite interface from sum frequency generation experiments and neural network based molecular dynamics simulations
par: Romano, Salvatore, et autres
Publié: (2024)

Equivariant Neural Tangent Kernels
par: Misof, Philipp, et autres
Publié: (2024)

Finite-Width Neural Tangent Kernels from Feynman Diagrams
par: Guillen, Max, et autres
Publié: (2025)

Random sampling versus active learning algorithms for machine learning potentials of quantum liquid water
par: Stolte, Nore, et autres
Publié: (2024)

XIRVIO: Critic-guided Iterative Refinement for Visual-Inertial Odometry with Explainable Adaptive Weighting
par: Lam, Chit Yuen, et autres
Publié: (2025)

Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics
par: Cheng, Bingqing, et autres
Publié: (2018)

Hydrogen Bond Topology Reveals Layering of LDL-like and HDL-like Water at its Liquid/Vapor Interface
par: Jedlovszky, Pal, et autres
Publié: (2025)

Atomistic Simulations of Oxide-Water Interfaces using Machine Learning Potentials
par: Elsner, Jan, et autres
Publié: (2025)

Resetting as a swift equilibration protocol in an anharmonic potential
par: Goerlich, Rémi, et autres
Publié: (2024)

Analysis of self-equilibrated networks through cellular modeling
par: Aloui, Omar, et autres
Publié: (2020)

Computation of the heat capacity of water from first principles
par: Shiga, Motoyuki, et autres
Publié: (2025)

Tensor neural networks for high-dimensional Fokker-Planck equations
par: Wang, Taorui, et autres
Publié: (2024)

Computing high-dimensional optimal transport by flow neural networks
par: Xu, Chen, et autres
Publié: (2023)

Deep neural network approximation theory for high-dimensional functions
par: Beneventano, Pierfrancesco, et autres
Publié: (2021)

Mammutprojekt Manufacturing‐X
par: Michael Finkler
Publié: (2024)

O cuidado ético-pedagógico no processo de socialização profissional: por uma formação ética
par: Mirelle Finkler
Publié: (2012)

FORMAÇÃO PROFISSIONAL ÉTICA: UM COMPROMISSO A PARTIR DAS DIRETRIZES CURRICULARES?
par: Mirelle Finkler
Publié: (2010)

Science stories through a cultural lens: The effects of cultural framing of storytelling in the natural and social sciences
par: Wiebke Finkler
Publié: (2024)

HIV/AIDS e práticas preventivas em uniões heterossexuais estáveis
par: Lirene Finkler
Publié: (2004)

MODELOS, MERCADO E PODER: ELEMENTOS DO CURRÍCULO OCULTO QUE SE REVELAM NA FORMAÇÃO EM ODONTOLOGIA
par: Mirelle Finkler
Publié: (2014)

O CASO AÇÃO RUA: INTERVENÇÕES COM CRIANÇAS, ADOLESCENTES E SUAS FAMÍLIAS
par: Lirene Finkler
Publié: (2018)