Robust crystal structure identification at extreme conditions using a density-independent spectral descriptor and supervised learning

Compact A15 Frank-Kasper nano-phases at the origin of dislocation loops in face-centred cubic metals

(2023) Alexandra M. Goryaeva et al.   Nature Communications

Physics-Inspired Structural Representations for Molecules and Materials

(2021) Felix Musil et al.   CHEMICAL REVIEWS

LAMMPS - A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

(2021) Aidan P. Thompson et al.   COMPUTER PHYSICS COMMUNICATIONS

Compact atomic descriptors enable accurate predictions via linear models

(2021) Claudio Zeni et al.   JOURNAL OF CHEMICAL PHYSICS

Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning

(2021) Andreas Leitherer et al.   Nature Communications

AMR-based molecular dynamics for non-uniform, highly dynamic particle simulations

(2020) Raphaël Prat et al.   COMPUTER PHYSICS COMMUNICATIONS

Frontiers in the Simulation of Dislocations

(2020) Nicolas Bertin et al.   Annual Review of Materials Research

Reinforcing materials modelling by encoding the structures of defects in crystalline solids into distortion scores

(2020) Alexandra M. Goryaeva et al.   Nature Communications

Solving the electronic structure problem with machine learning

(2019) Anand Chandrasekaran et al.   npj Computational Materials

General Atomic Neighborhood Fingerprint for Machine Learning-Based Methods

(2019) Rohit Batra et al.   Journal of Physical Chemistry C

Towards better efficiency of interatomic linear machine learning potentials

(2019) Alexandra M. Goryaeva et al.   COMPUTATIONAL MATERIALS SCIENCE

Extending the accuracy of the SNAP interatomic potential form

(2018) Mitchell A. Wood et al.   JOURNAL OF CHEMICAL PHYSICS

hcp → ω phase transition mechanisms in shocked zirconium: A machine learning based atomic simulation study

(2018) Hongxiang Zong et al.   ACTA MATERIALIA

Probing the limits of metal plasticity with molecular dynamics simulations

(2017) Luis A. Zepeda-Ruiz et al.   NATURE

Comparing molecules and solids across structural and alchemical space

(2016) Sandip De et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

(2015) A.P. Thompson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Topological framework for local structure analysis in condensed matter

(2015) Emanuel A. Lazar et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Automated identification and indexing of dislocations in crystal interfaces

(2012) Alexander Stukowski et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Structure identification methods for atomistic simulations of crystalline materials

(2012) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Continuum metrics for deformation and microrotation from atomistic simulations: Application to grain boundaries

(2011) Garritt J. Tucker et al.   INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Latin hypercube sampling with multidimensional uniformity

(2011) Jared L. Deutsch et al.   JOURNAL OF STATISTICAL PLANNING AND INFERENCE

Dislocation detection algorithm for atomistic simulations

(2010) Alexander Stukowski et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Extracting dislocations and non-dislocation crystal defects from atomistic simulation data

(2010) Alexander Stukowski et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Shear deformation kinematics of bicrystalline grain boundaries in atomistic simulations

(2009) G J Tucker et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Deformation gradients for continuum mechanical analysis of atomistic simulations

(2008) Jonathan A. Zimmerman et al.   INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES

Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu

(2008) M.I. Mendelev et al.   PHILOSOPHICAL MAGAZINE