dislocations

Basic dislocation related functions

A wrapper to use GRACE MLIP as a substitute for VASP/DFT backend to do various solid state systems advance analysis

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.

Python 位错分析与提取并行优化：基于 OVITO 和 DXA 处理 LAMMPS 数据，提升运行效率并支持续算。

Python implementation of the Semidiscrete Variational Peierls–Nabarro (SVPN) model for dislocation core structure, core energetics, and Peierls stress.

KNbO3 core-shell dislocation simulations in LAMMPS: adapting Type A–E geometries from SrTiO3 research. Contributions welcome in model validation, crystallography and reproducible workflows.

Preprint: A Gauge-Theoretic Framework for Finite-Deformation Plasticity in the Dislocation-Dominated Regime

LAMMPS workflow and Gaussian-process surrogate for the Peierls stress of the screw dislocation in bcc iron, with a pre-registered, sealed-test comparison of active learning vs random, space-filling and grid designs.