MAISE documentation

Getting started

• General information
  • Main features
  • Inputs and libraries
  • Units
  • Resources
  • Funding support
• Installation
  • Download
  • Compilation
  • Check
• Structure analysis
  • Space group solver (with SPGLIB)
  • Structure comparison
  • Structure manipulations
• Structure simulation
  • Cell relaxation
  • Molecular dynamics
  • Phonon calculations
• Evolutionary search
  • Overview
  • Internal settings
  • External settings
  • Job execution
  • Search example
• Neural networks
  • Reference data generation
  • Data parsing
  • Neural network training
• Available interatomic models
• MAISE library interface
  • General interface function
  • Interface program examples
  • LAMMPS interface
• Examples