Operations

This page is for the functions/modules/code operations that are somewhat more modular. These might be useful for every day messing about with fitting potentials or to construct more complex workflows.

Contents:

• Calculators in Workflow
  • Parallelize with generic.calculate()
  • File-based calculators
  • Special calculators
• Generating Atomic Structures
  • Atoms and Dimers
  • SMILES to Atoms
  • BuildCell
  • Super Cells
  • Molecular Dynamics
  • Geometry Optimization
  • Minima Hopping
  • Structures for phonons
  • Normal Modes of Molecules
• Descriptors
• Selecting Configs
  • CUR on global descriptor
  • Furthest point sampling
  • Flat histogram
  • Convex hull
  • Simple select
• Fitting potentials
  • Fitting GAP
  • Multistage GAP fitting
  • Fitting ACE