Composing multiple models

Why?

For some non-adiabatic dynamics methods, we would like to calculate certain quantities using a number of different approximations or different machine learning model interfaces. However, a model for a potential energy surface does not and should not be able to provide e.g. an electronic friction tensor. Instead, we can use the modular nature of NQCModels.jl to combine different components to a non-adiabatic dynamics method into a single model that can be used to set up a Simulation

For example, in order to run Molecular Dynamics with Electronic friction, we need to use a Model which supports the following methods:

potential! to determine the total energy
derivative! to determine interatomic forces
friction! to determine the electronic friction tensor

However, most models for potential energy surfaces only provide potential! and derivative!, whereas friction! is provided by an ElectronicFrictionProvider.

To combine different models together for a system, we can use Subsystems to define which atoms in the system a given model should be applied to, and a CompositeModel to combine the different models into one. If different Subsystems should experience different effective temperatures, a TemperatureSetting can be provided when initialising a Simulation.

An overview of the different components used to combine models in NQCModels.jl

Example: Combining an `AdiabaticModel` with `ElectronicFrictionProvider`s

using NQCDynamics

atoms = vcat([:H, :H], [:Cu for _ in 1:23]) # create example surface structure
positions = rand(3,25) # Placeholder for atomic positions
pes_model = Subsystem(Free(3)) # PES model with potential and derivative
friction_model = Subsystem(RandomFriction(3)) # Friction model supporting friction! only

println("PES model: \n", pes_model, "\nFriction model:", "friction_model")

complete_model = CompositeModel(pes_model, friction_model)

CompositeModel with subsystems:
Subsystem:
	🏎️ Free(3)
	🔢 Colon()
Subsystem:
	🏎️ RandomFriction(3)
	🔢 Colon()

As shown above, we have combined the RandomFriction provider with a model potential to give a total model which can be used in a simulation.

println("Potential: ", NQCModels.potential(complete_model, positions))
println("Derivative: ", NQCModels.derivative(complete_model, positions))
println("Friction: ", NQCModels.friction(complete_model, positions))

Potential: 0.0
Derivative: [0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0; 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0; 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0]
Friction: [61.26761019317164 -6.756657390288291 -5.7898921564991355 4.366068433321954 3.287788318453291 5.4257590098192265 -2.6828334913423704 1.8095485069910233 -11.86093135920761 -16.131200639108656 5.890007910529805 1.1157406228438935 -10.090172808011355 2.262278161373601 4.421168916076263 -13.059657779811038 -7.741509681327369 3.181002308599903 0.3340335913900996 -0.5686499229816234 9.282590195715475 -3.25964966001211 1.593559775497755 6.384437775472613 -1.8867784594332229 9.671684559154205 -12.624009351891164 -7.480981829131899 0.6339782592024623 4.138444008417275 12.471078137907526 5.851541185565105 15.367643990364966 11.638095314799322 -2.701516511167869 -8.284209842283975 -12.098946054270435 9.520405884966213 -2.655784008847716 -5.667385971257557 14.602511111216094 -0.31513879442347603 13.21532133698225 -0.21265100715746382 4.095603799135001 0.6953647358791057 2.7123306905484355 16.460636545664197 -0.7203117170049078 -4.031366247431665 -11.34066074887737 4.5195646106181435 -0.7813841233116129 5.05753038643074 13.086859667494418 -3.745619579292108 12.687444625810693 8.788584591318275 5.330830451105144 1.1144886228916462 7.624777019226929 7.121810144970196 19.32827554586639 2.407985438307617 14.478386280881251 -3.4141795635896837 2.582162561930906 9.242608297109255 -4.556033304310575 10.711748713448095 8.872796449104117 10.328121092887901 -0.8069668731490878 -1.211134660076296 -14.661719641633738; 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Composing multiple models

Why?

Example: Combining an AdiabaticModel with ElectronicFrictionProviders

Example: Combining an `AdiabaticModel` with `ElectronicFrictionProvider`s