Get started

calorine can be readily installed from PyPI as described in the installation section. The tutorials below illustrate various functionalities and workflows enabled by calorine.

NEP calculators

• Using the ASE calculators
  • CPU-based calculator
  • GPU-based calculator

Training NEP models

• Structure generation and NEP training
  • Structure generation
  • Training
  • Prototype structures
  • Generation of strained and deformed prototype structures
  • Generation of rattled structures
  • Training
  • Analysis of the model

Working with NEP models

• Structure relaxation
  • Relaxation with a fixed cell
• Phonon properties
  • Structure preparation
  • Compute force constants
  • Phonon dispersion
  • Density of states
• Elastic properties
  • Face-centered cubic silver
  • CsPbI3
• Free energy calculations
  • Introduction
  • Frenkel-Ladd approach
  • Reversible scaling approach
• Thermal conductivity from BTE
  • Workflow
  • BTE computational parameters
  • Miscellaneous
  • Preparations
  • Relaxation of primitive cell
  • Construction of force constants
  • BTE calculation
  • Analysis of results
• Simulating inelastic neutron scattering
  • Preparations
  • Molecular dynamics
  • Compute the dynamic structure factor
  • Apply experimental kinematic constraint and resolution function

Analyzing NEP models

• Accessing NEP descriptors
  • Accessing latent space representations
• Inspection of a NEP model
  • Parsing a model file and basic inspection
  • Analysis of the descriptors
  • Manipulating a model
  • Peeling the model, layer by layer
• Descriptor space analysis
  • Setup example system and calculate descriptors
  • Performing PCA on the descriptors
  • Normalized vs non-normalized descriptors