Python API

This reference is generated from the docstrings, which describe parameters, return values and units. What each function computes, the formulas, examples and references are on the page of each feature, listed on the home page.

import mdapy as mp

Structures

• Structures and files
• Structure builder

Analysis

• Structure identification
• Local order
• Defects and deformation
• Dynamics and trajectories
• Binning and statistics

Simulation

• Calculators
• Relaxation and dynamics
• Lattice dynamics
• Thermodynamics

Other

• MLIP
• Visualization
• Interoperability
• Threads, errors, elements and units