VoltLabs Research
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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
- polyhedral-template-matching Public
Identification of local crystalline structures using Polyhedral Template Matching
VoltLabs-Research/polyhedral-template-matching’s past year of commit activity - 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.
VoltLabs-Research/opendxa’s past year of commit activity - 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
VoltLabs-Research/pattern-structure-matcher’s past year of commit activity - line-reconstruction-dxa Public
VoltLabs-Research/line-reconstruction-dxa’s past year of commit activity - 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.
VoltLabs-Research/elastic-strain’s past year of commit activity - 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.
VoltLabs-Research/grain-segmentation’s past year of commit activity - displacements-analysis Public
Calculates atomic displacement vectors between reference and deformed configurations. Tracks atom movements, identifies displaced atoms, and computes displacement magnitudes for diffusion analysis.
VoltLabs-Research/displacements-analysis’s past year of commit activity - coordination-analysis Public
Computes coordination numbers and nearest neighbor statistics for each atom. Analyzes local atomic environments and detects under/over-coordinated atoms indicating defects.
VoltLabs-Research/coordination-analysis’s past year of commit activity - cluster-analysis Public
Groups particles into clusters based on distance cutoff or bond topology. Identifies connected components, computes cluster sizes, centers of mass, and gyration tensors .
VoltLabs-Research/cluster-analysis’s past year of commit activity - centrosymmetry-parameter Public
Calculates 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.
VoltLabs-Research/centrosymmetry-parameter’s past year of commit activity
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