SchNetPack
Get Started
Installation
Training your first models
User guide
Overview
Configuration and CLI
Running MD simulations with the CLI
Tutorials
Preparing and loading your data
Training a neural network on QM9
Training a model on forces and energies
Molecular dynamics in SchNetPack
Force Fields for Materials
How-To
Batchwise structure optimization is deprecated and will be upgraded soon
LAMMPS Interface
Reference
schnetpack
schnetpack.atomistic
schnetpack.data
schnetpack.datasets
schnetpack.task
schnetpack.model
schnetpack.representation
schnetpack.nn
schnetpack.train
schnetpack.transform
schnetpack.md
System
Initial Conditions
Integrators
Calculators
Neighbor List
Simulator
Simulation hooks
md.simulation_hooks.SimulationHook
SimulationHook
md.simulation_hooks.RemoveCOMMotion
md.simulation_hooks.ThermostatHook
md.simulation_hooks.BerendsenThermostat
md.simulation_hooks.LangevinThermostat
md.simulation_hooks.NHCThermostat
md.simulation_hooks.GLEThermostat
md.simulation_hooks.PILELocalThermostat
md.simulation_hooks.PILEGlobalThermostat
md.simulation_hooks.TRPMDThermostat
md.simulation_hooks.RPMDGLEThermostat
md.simulation_hooks.PIGLETThermostat
md.simulation_hooks.NHCRingPolymerThermostat
md.simulation_hooks.BarostatHook
md.simulation_hooks.NHCBarostatIsotropic
md.simulation_hooks.NHCBarostatAnisotropic
md.simulation_hooks.PILEBarostat
md.simulation_hooks.Checkpoint
md.simulation_hooks.DataStream
md.simulation_hooks.MoleculeStream
md.simulation_hooks.PropertyStream
md.simulation_hooks.FileLogger
md.simulation_hooks.BasicTensorboardLogger
md.simulation_hooks.TensorBoardLogger
Simulation data and postprocessing
ORCA output parsing
MD utilities
SchNetPack
schnetpack.md
md.simulation_hooks.SimulationHook
View page source
md.simulation_hooks.SimulationHook
class
md.simulation_hooks.
SimulationHook
(
*
args
:
Any
,
**
kwargs
:
Any
)
[source]
Basic class for simulator hooks