Main Features

1. Structure Analysis

   • Ackland Jones Analysis

   • CentroSymmetry Parameter

   • Common Neighbor Analysis

   • Common Neighbor Parameter

   • Atomic Structure Entropy

   • Steinhardt Bondorder

   • Radiul Distribution Function

   • Polyhedral Template Matching

   • Identify stacking faults (SFs) and twinning boundary (TBs)

2. Potential Analysis

   • Generate EAM/alloy Potential

   • Read EAM/alloy Potential

   • Average EAM/alloy Potential

   • Calculate Atomic Force and Energy by EAM/alloy

3. Phonon Calculation

   • Cell optimization

   • Calculate phonon dispersion, dos and thermal properties, supporting any kind of potential formats

4. Melting Analysis

   • Mean Squared Displacement

   • Lindemann Parameter

   • Identify Solid/Liquid Phase

5. Deep Learning Potential Database Preparing

   • Generate perturbation models

   • Extract DFT data to XYZ format for NEP training

   • Calculate Atomic Force and Energy by NEP

6. Geometry Structure Creation

   • Generate Standard Lattice Structure

   • Generate Polycrystal

7. Neighbor Search

   • Neighbor Atoms within Fixed Distance

   • Neighbor Atoms within Fixed Number

8. I/O

   • Load Dump, Data, POSCAR, XYZ, cif format

   • Export Dump, Data, POSCAR, XYZ, cif format

9. Other

   • Void Distribution

   • Cluster Analysis

   • Replication

   • Warren Cowley Parameter

   • Identify species

   • Average Atomic Temperature

   • Atomic Voronoi Volume

   • Multi-dimensional Spatial Binning

   • Parallelly Compress file to .gz format

   • Split xyz/dump trajectories into seperate xyz/dump files