Atomsk: A tool for manipulating and converting atomic data files

2015/08/07 by Pierre Hirel · 62 citations
Physics and Astronomy · Chemical Engineering · Materials Science · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Machine Learning in Materials Science

paper · doi:10.1016/j.cpc.2015.07.012

Cited by

• Hydrogen distribution between the Earth's inner and outer core
• Unraveling the effect of grain size distribution on tension-compression asymmetry of polycrystalline NiTi shape memory alloys
• Atomistic simulation of the interactions of radiation damage and grain boundaries in austenitic FeCrNi alloy
• Resonance with surface waves induces forbidden velocity bands in dislocation glide
• Stress-induced hydrogen self-trapping in tungsten
• A molecular dynamics investigation of nano-twins and nano-precipitates effects in CoCrFeNi-based high-entropy alloys
• Accelerating grain boundary modelling and simulation by automated pre-evaluation of the irreducible macroscopic representation
• A high-dimensional neural network potential for finite-temperature phenomena in NiTi martensite
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• Hall-Petch and inverse Hall-Petch relations in high-entropy CoNiFeAlxCu1-x alloys
• Impact of Nitrogen Atom Clusters and Vacancy Defects on Graphene: A Molecular Dynamics Investigation
• Graph‐theoretical chirality measure and chirality–property relations for chemical structures with multiscale mirror asymmetries
• Atomistic analysis of the mechanisms underlying irradiation-hardening in Fe–Ni–Cr alloys
• Disordered vs. Short-Range-Ordered Complexions: Consequences for Grain-Boundary-Mediated Plasticity in Nanocrystalline Al-Ni Alloys
• Grain Boundary Diffusion in Yukawa Crystals
• Benchmarking 34 OpenKIM Nickel Potentials with an Emphasis on Surfaces and Extended Defects
• Chemically tailored planar defect phases in the Ta-Fe μ-phase
• Mechanical Properties and Fracture Phenomenon of Defected Monolayer Indium Selenide: A Molecular Dynamics Study
• Multi-agentic AI framework for end-to-end atomistic simulations
• Effect of ice nucleating proteins on the structure-property relationships of ice: A molecular dynamics study
• The diffusion-driven orthorhombic to tetragonal transition in YBa₂Cu₃O₇ derived with a machine learning interatomic potential
• An empirical potential to simulate helium and hydrogen in highly irradiated tungsten
• Anisotropic Tensile Strength and Fracture Mechanism of θ-TaN: A Machine-Learning Potential Molecular Dynamics Study
• Multi-fidelity neural network–based prediction of tensile strength of high-entropy alloy (FeNiCoCrCu) using molecular dynamics data
• Atomistic investigation on effect of Ca doping ratio on mechanical behaviors of nanocrystalline Mg-Ca alloys
• Strong and thermally stable nanocrystalline Cu–Al alloy via Al segregation
• Atomistic mechanisms of oxidation and chlorine corrosion in Ni-based superalloys: The role of boron and light interstitial segregation
• Nanoscale Strain Evolution and Grain Boundary-Mediated Defect Sink Behavior in Irradiated SiC: Insights from N-PED and DFT
• Crystal Orientation Dependence of Extreme Near-Field Heat Transfer between Polar Materials Governed by Surface Phonon Modes
• Spectral Analysis of Light Interstitial Segregation Energies in Ni: The Role of Local Cr Coordination for Boron and Carbon
• Amorphization-Mediated Si-I to Si-V Phase Transition and Reversible Amorphous-Si-V Phase Memory in Silicon Nanoparticles
• Nanomechanics of Antimonene Allotropes
• Dislocation Transmission Across Tilt Low-Angle Grain Boundaries in BCC Fe: The Role of Elastic Interactions
• Atomistic simulations of dislocation/precipitation interactions in Mg-Al alloys and implications for precipitation hardening
• Atomic Simulations of Grain Structures and Deformation Behaviors in Nanocrystalline CoCrFeNiMn High-Entropy Alloy. [europepmc]
• Learning grain boundary segregation energy spectra in polycrystals. [europepmc]
• Microstructure and composition dependence of mechanical characteristics of nanoimprinted AlCoCrFeNi high-entropy alloys. [europepmc]
• Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning. [europepmc]
• Investigation on the mechanical properties and fracture phenomenon of silicon doped graphene by molecular dynamics simulation. [europepmc]
• A Nanoscale Design Approach for Enhancing the Li-Ion Conductivity of the Li 10 GeP 2 S 12 Solid Electrolyte. [europepmc]
• Ultra-dense dislocations stabilized in high entropy oxide ceramics. [europepmc]
• Unravelling the alkali transport properties in nanocrystalline A 3 OX (A = Li, Na, X = Cl, Br) solid state electrolytes. A theoretical prediction. [europepmc]
• The origin of jerky dislocation motion in high-entropy alloys. [europepmc]
• Electrochemical Decalcification-Exfoliation of Two-Dimensional Siligene, Si x Ge y : Material Characterization and Perspectives for Lithium-Ion Storage. [europepmc]
• Impact of crystalline orientation on Cu-Cu solid-state bonding behavior by molecular dynamics simulations. [europepmc]
• Going against the Grain: Atomistic Modeling of Grain Boundaries in Solid Electrolytes for Solid-State Batteries. [europepmc]
• Modeling the Effects of Varying the Ti Concentration on the Mechanical Properties of Cu-Ti Alloys. [europepmc]
• Compression Eliminates Charge Traps by Stabilizing Perovskite Grain Boundary Structures: An Ab Initio Analysis with Machine Learning Force Field. [europepmc]
• Crystal-Inspired Cellular Metamaterials and Triply Periodic Minimal Surfaces. [europepmc]
• Structure and exfoliation mechanism of two-dimensional boron nanosheets. [europepmc]
• Lattice distortion enabling enhanced strength and plasticity in high entropy intermetallic alloy. [europepmc]
• ArcaNN: automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials. [europepmc]
• General-purpose machine-learned potential for 16 elemental metals and their alloys. [europepmc]
• Charting Regions of Cobalt's Chemical Space with Maximally Large Magnetic Anisotropy: A Computational High-Throughput Study. [europepmc]
• Revealing the Ultrafast Energy Transfer Pathways in Energetic Materials: Time-Dependent and Quantum State-Resolved. [europepmc]
• Ion Migration at Metal Halide Perovskite Grain Boundaries Elucidated with a Machine Learning Force Field. [europepmc]
• Nosé-Hoover Integrators at-a-Glance: Barostat Integration Has a Demonstrable Effect on Uniaxial Tension Results of Solid Materials. [europepmc]
• Atomic mechanism of lithium dendrite penetration in solid electrolytes. [europepmc]
• Chemical Vapor Deposition of Monolayer Graphene on Centimeter-Sized Cu(111) for Nanoelectronics Applications. [europepmc]