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CoreToolkit
CoreToolkit PublicCore C++ library providing math primitives (Vector3, Matrix3, Quaternion), spatial data structures (KD-trees, octrees), simulation cell handling, and parallel algorithms for molecular dynamics anal…
C++
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atomic-strain
atomic-strain PublicComputes per-atom strain tensors from atomic configurations. Calculates Green-Lagrangian strain, von Mises strain, and principal strains for deformation analysis in molecular dynamics simulations.
C++
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centrosymmetry-parameter
centrosymmetry-parameter PublicCalculates the centrosymmetry parameter (CSP) for each atom to detect point defects, surfaces, and dislocation cores. Useful for visualizing crystal defects in FCC and BCC metals.
C++ 1
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cluster-analysis
cluster-analysis PublicGroups particles into clusters based on distance cutoff or bond topology. Identifies connected components, computes cluster sizes, centers of mass, and gyration tensors .
C++
Repositories
- VOLT Public
The next-generation platform designed for high-performance research teams and enthusiastic materials scientists!
- opendxa Public
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.
- wigner-seitz-defect-analysis Public
Identifies vacancies, interstitials and antisites in atomistic simulations by comparing a configuration against a reference lattice using Wigner-Seitz cells.
- voronoi-analysis Public
Per-atom Voronoi tessellation, atomic volume, topological coordination number, and cavity radius.
- structure-identification Public
Algorithms for crystal structure identification in atomistic simulations. Classifies atoms by local structural environment to detect BCC, FCC, HCP, diamond cubic, and other crystal structures. Distinguishes crystalline atoms from defects, surfaces, and disordered regions
- polyhedral-template-matching Public
Identification of local crystalline structures using Polyhedral Template Matching
- pattern-structure-matcher Public
Pattern-based structural identification plugin that matches local atomic environments against YAML-defined crystal lattices that exports OpenDXA-compatible reconstructed states
- grain-segmentation Public
Algorithms for detects and segments grain boundaries in polycrystalline materials. Identifies individual grains, computes grain orientations, and extracts grain boundary networks from atomistic simulations.
- elastic-strain Public
Computes elastic strain tensors by mapping local atomic environments to reference crystal structures. Separates elastic from plastic deformation and calculates strain fields around dislocations.
- diamond-structure-identifier Public
Identify cubic and hexagonal diamond structures using second-nearest-neighbor shell CNA. Labels core atoms and first/second neighbour shells.
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