Nanoindentation/scratching at finite temperatures: Insights from atomistic-based modeling
SZ Chavoshi, S Xu - Progress in Materials Science, 2019 - Elsevier
Atomistic-based multiscale and molecular dynamics modeling are powerful tools to simulate
the localized strain problems, offering tremendous opportunities to bridge the knowledge …
the localized strain problems, offering tremendous opportunities to bridge the knowledge …
Enhanced particle swarm optimization algorithm: efficient training of ReaxFF reactive force fields
D Furman, B Carmeli, Y Zeiri… - Journal of chemical theory …, 2018 - ACS Publications
Particle swarm optimization (PSO) is a powerful metaheuristic population-based global
optimization algorithm. However, when it is applied to nonseparable objective functions, its …
optimization algorithm. However, when it is applied to nonseparable objective functions, its …
ParAMS: parameter optimization for atomistic and molecular simulations
L Komissarov, R Ruger, M Hellstrom… - Journal of Chemical …, 2021 - ACS Publications
This work introduces ParAMS—a versatile Python package that aims to make
parametrization workflows in computational chemistry and physics more accessible …
parametrization workflows in computational chemistry and physics more accessible …
Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad
SR Phillpot, AC Antony, L Shi, ML Fullarton… - Computational Materials …, 2018 - Elsevier
We briefly outline the Charge Optimized Many Body (COMB) potential formalism, which
enables the molecular dynamics simulation of complex materials structures in which multiple …
enables the molecular dynamics simulation of complex materials structures in which multiple …
Machine learning-assisted hybrid ReaxFF simulations
DE Yilmaz, WH Woodward… - Journal of Chemical …, 2021 - ACS Publications
We have developed a machine learning (ML)-assisted Hybrid ReaxFF simulation method
(“Hybrid/Reax”), which alternates reactive and non-reactive molecular dynamics simulations …
(“Hybrid/Reax”), which alternates reactive and non-reactive molecular dynamics simulations …
Coarse-grained force field calibration based on multiobjective bayesian optimization to simulate water diffusion in poly-ε-caprolactone
JM Sestito, ML Thatcher, L Shu… - The Journal of …, 2020 - ACS Publications
Molecular dynamics at the atomistic scale is increasingly being used to predict material
properties and speed up the material design and development process. However, the …
properties and speed up the material design and development process. However, the …
Cluster expansion by transfer learning for phase stability predictions
Recent progress towards universal machine-learned interatomic potentials holds
considerable promise for materials discovery. Yet the accuracy of these potentials for …
considerable promise for materials discovery. Yet the accuracy of these potentials for …
Charge optimized many body (COMB) potentials for Pt and Au
Interatomic potentials for Pt and Au are developed within the third generation charge
optimized many-body (COMB3) formalism. The potentials are capable of reproducing phase …
optimized many-body (COMB3) formalism. The potentials are capable of reproducing phase …
Fitting the charged-optimized many-body potential for the Al-O-Se-Zn system
NA Pike, R Pachter - Computational Materials Science, 2023 - Elsevier
A charge-optimized many-body (COMB3) potential has been developed for the Al-O-Se-Zn
system using first-principles data. This work updates COMB3 for zinc and extends it to …
system using first-principles data. This work updates COMB3 for zinc and extends it to …
A third-generation charge optimized many body (COMB3) potential for nitrogen-containing organic molecules
This work presents a new empirical, variable charge potential for NCOH systems in the third-
generation charge-optimized many-body (COMB3) potential framework. The potential …
generation charge-optimized many-body (COMB3) potential framework. The potential …