Welcome to MLatom documentation!

Overview

• Overview
• License and citations
  • License
  • Citations

Setup

• Installation
  • Dependencies
  • Additional software packages
  • Source code
• Use
• Run on XACS cloud

Tutorials

• Get started
  • Preparation
  • Using input file
  • Using PyAPI
• Examples

Manual for CL

• Overview

Manual for API

• Overview
• Data
  • atom
  • molecule
  • molecular_database
  • molecular_trajectory
  • h5md
• Models
  • methods
  • ml_model
  • model_tree_node
  • Interfaces
• Simulations
  • optimize_geometry
  • freq
  • thermochemistry
  • MD

Indices and tables

• Index

• Module Index

• Search Page