BaseMDCalculator

The BaseMDCalculator abstract base class provides the run() method for molecular dynamics simulations: NVE, six NVT thermostats (Nosé-Hoover, Langevin, Andersen, Bussi, Berendsen, and a Nosé-Hoover chain), and six NPT/barostat variants (Nosé-Hoover, isotropic MTK, MTK, masked MTK, Berendsen, and inhomogeneous Berendsen). It is a sibling ABC to BaseCalculator, not a subclass of it. Most MLIP calculators implement both via multiple inheritance.

See the Base Classes theory for each thermostat/barostat's equations of motion, or the full API documentation on the Base Classes page.