Special Calculators

Energy and gradient backends beyond the built-in semiempirical methods.

CREST can obtain energies and gradients from external programs and from machine-learned interatomic potentials. All of these are set up via [[calculation.level]] blocks of a TOML input file.

Table of contents

• Composite calculators - Combining a fast workhorse method with a higher level of theory for refinement.
• ML Interatomic Potentials (via fmlip-relay) - Using CREST with ML interatomic potentials via the fmlip-relay Python server.
• External QM programs (ORCA) - Using ORCA as an external energy+gradient backend, including core and memory control.