- Cone algorithm: a generic algorithm identifying surface particles for nano clusters.
- Plane fit and bond curvature: Find normal vectors of local optimized planes of surface particles and calculate the bond curvatures.
- Local parabolic curvature: Fit local surface particles with parabolic ellipsoids.
- Mackay icosahedron structure generator: A small program to generate Mackay icosahedron structure with designated number of layers.
- Shape averaging with icosahedral symmetry: Averaging the fluctuating nanocluster surfaces to get the equilibrium shape of the nanocluster.

- Conjugate Gradient Optimization
- Simulated Annealing
- Parallel Tempering
- Genetic Algorithms

- Umbrella Sampling
- Multicanonical Ensemble Sampling
- Transition Path Sampling

- Bond Order Parameters
- CNA Signature

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