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.

Basics

• Using the ASE calculators
  • CPU-based calculator
  • GPU-based calculator
  • Using a foundation model
• Structure analysis
  • Setting up an example structure
  • Identifying the space group
  • Reducing to the primitive cell
  • Labeling Wyckoff sites

Training NEP models

• NEP training
  • The reference dataset
  • Two training protocols
  • Running the training
  • Downloading the example output
  • Analyzing the results
  • Next steps
• TNEP model for the polarization
  • Loading the dataset
  • Preparing training
  • Analysis of the model
  • Predicting the IR spectrum
• TNEP model for the susceptibility
  • Introduction
  • Loading the dataset
  • Preparing the reference data
  • Preparing training
  • Analysis of the model
  • Predicting the Raman spectrum
• Modifying and extending NEP models
  • Loading a model
  • Expanding a model with augment()
  • Removing species with remove_species()
  • Retaining species with keep_species()
  • Reordering species with reorder()
  • Adding species with add_species()
  • Pruning with prune()
  • Composing operations

Working with NEP models

• Phonons and elastic properties
  • Part 1: Aluminum
  • Part 2: Cubic BaTiO\(_3\) (charges and the non-analytic term)
• 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
• Inelastic neutron scattering spectra
  • Preparations
  • Molecular dynamics
  • Compute the dynamic structure factor
  • Apply experimental kinematic constraint and resolution function
• Dielectric functions
  • Reading the data
  • Computing the dielectric function
  • Kramers-Kronig integration method
  • Visualization
  • Convergence with run length
  • Accuracy: FFT vs. vectorized
  • Kramers-Kronig performance
  • Refractive index and absorption coefficient
• Infrared spectra
  • Introduction
  • Simulation setup
  • Computing the IR spectrum
  • Quantum corrections
  • Agreement with experiment
  • Temperature dependence
  • Convergence with run length
  • Connection to the dielectric function
  • Note on qNEP models
• Raman spectra
  • Introduction
  • Simulation setup
  • Raman spectrum at 300 K, 0 GPa
  • Quantum corrections for second-order Raman
  • Convergence with run length
  • Pressure dependence
  • Polarized Raman
  • Discussion

Analyzing NEP models

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

Miscellaneous

• FAQ
  • Strange Energies and Forces from CPUNEP