Getting Started
Mdapy Python API
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)
Potential Analysis
Generate EAM/alloy Potential
Read EAM/alloy Potential
Average EAM/alloy Potential
Calculate Atomic Force and Energy by EAM/alloy
Melting Analysis
Mean Squared Displacement
Lindemann Parameter
Identify Solid/Liquid Phase
Geometry Structure Creation
Generate Standard Lattice Structure
Generate Polycrystal
Neighbor Search
Neighbor Atoms within Fixed Distance
Neighbor Atoms within Fixed Number
I/O
Load Dump, Data, POSCAR, XYZ format
Export Dump, Data, POSCAR, XYZ format
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
Plot phonon dispersion