API Documentation

This page provides links to the main API modules. For detailed function documentation, see the individual module pages.

Top-level Package

• mmml Package

PhysNet Models

• PhysNet Models
  • Standard Model
  • Charge-Spin Conditioned Model

Data Loaders

• Data Loaders
  • Packed Memmap Loader

DCMNet (Distributed Charge Multipole Network)

• DCMNet API
  • Data Preparation
  • Training Functions
  • Model Architecture
  • Loss Functions

PySCF GPU Interface

• PySCF GPU Interface API
  • Main Functions
  • Saving Results
  • Calculation Types
  • Command Line Interface
  • Output Format
  • Prerequisites

Other Interfaces

• Other Interfaces API
  • ASE Interface
  • PyCharmm Interface
  • OpenMM Interface
  • JAX-MD Interface
  • Data Processing
  • Visualization
  • Utilities
  • PyCharmm MMML Calculator

Note

Some modules require optional dependencies (e.g., CUDA, e3x, gpu4pyscf) and may not be available in all environments.