Basic dislocation related functions
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Updated
Jan 10, 2024 - MATLAB
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dislocations
Here are 6 public repositories matching this topic...
A wrapper to use GRACE MLIP as a substitute for VASP/DFT backend to do various solid state systems advance analysis
vasp monte-carlo-simulation thermal superconductivity hopping ase activelearning condensed-matter-physics dislocations mlip grace-tensorpotential mace-torch screwdislocation dislocation-dipole topologicalinsulator berryphase
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Oct 29, 2026 - Python
Modular DXA-implementation. Supports multiple lattice types and structure identification methods including PTM, CNA, and Diamond structure analysis. Identifies dislocation lines, computes Burgers vectors, constructs dislocation networks, and exports results for visualization.
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Oct 27, 2026 - C++
Peierls stress of the bcc Fe screw dislocation vs MRSS angle (LAMMPS, Mendelev 2003) and a surrogate with pre-registered active learning. v0.1.
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Oct 28, 2026 - Roff
Python implementation of the Semidiscrete Variational Peierls–Nabarro (SVPN) model for dislocation core structure, core energetics, and Peierls stress.
python scipy materials-science computational-materials-science dislocations crystal-defects stacking-fault-energy peierls-nabarro dislocation-core peierls-stress
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Sep 19, 2026 - Python
KNbO3 core-shell dislocation simulations in LAMMPS: adapting Type A–E geometries from SrTiO3 research. Contributions welcome in model validation, crystallography and reproducible workflows.
research molecular-dynamics lammps materials-science perovskites ferroelectrics core-shell dislocations knbo3
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Oct 2, 2026 - Python
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