Welcome to MLWC’s documentation!

Installation

• Installation
  • Installation
    • Installation overview
    • Download
    • Install python packages
    • Install C++ packages

Getting Started Tutorials

• Tutorials
  • Getting-started tutorial No. 1: Liquid methanol
    • Required data for calculations
    • Model training
    • Calculate dipoles along MD trajectories
  • Getting-started tutorial No. 2: Isolated methanol
    • Requirements
    • Tutorial data
    • Prepare training data
    • Train models
    • Calculate molecular dipole moment
  • Getting-started tutorial No. 3: Liquid water : dielectric spectra
    • Tutorial data
    • Prepare training data

CPtrain: training ML models

• Training parameters
  • cptrain_train_io module

Indices and tables

• Index

• Module Index

• Search Page