calorine

calorine is a Python library for constructing and sampling neuroevolution potentials (NEPs) via GPUMD. It provides ASE calculators, IO functions for reading and writing GPUMD input and output files, as well as a Python interface that allows inspection NEP models.

Main

• Installation
  • Installation via pip
  • Installing the development version
• Credits

Tutorials

• Using the ASE calculators
  • CPU-based calculator
  • GPU-based calculator
• 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
• Structure generation and training of NEP
  • Structure generation
  • Training
  • Prototype structures
  • Generation of strained and deformed prototype structures
  • Generation of rattled structures
  • Training
  • Analysis of the model
• Structure relaxation
• Phonon properties
  • Structure preparation
  • Compute force constants
  • Phonon dispersion
  • Density of states
• Elastic properties
  • Face-centered cubic silver
  • CsPbI3
• Thermal conductivity from BTE
  • Workflow
  • BTE computational parameters
  • Miscellaneous
  • Preparations
  • Relaxation of primitive cell
  • Construction of force constants
  • BTE calculation
  • Analysis of results

Function reference

• ASE calculators
  • GPU calculator
  • CPU calculator
• GPUMD IO
  • read_hac()
  • read_kappa()
  • read_runfile()
  • read_thermo()
  • read_xyz()
  • write_runfile()
  • write_xyz()
• NEP interface
  • get_descriptors()
  • get_dipole()
  • get_dipole_gradient()
  • get_latent_space()
  • get_parity_data()
  • get_polarizability()
  • get_potential_forces_and_virials()
  • read_loss()
  • read_model()
  • read_nepfile()
  • read_structures()
  • setup_training()
  • write_nepfile()
  • write_structures()
  • Model
• Additional functions
  • analyze_data()
  • get_autocorrelation_function()
  • get_correlation_length()
  • get_elastic_stiffness_tensor()
  • get_error_estimate()
  • get_force_constants()
  • get_rtc_from_hac()
  • relax_structure()

Backmatter

• Index