Composing multiple models

Why?

For some nonadiabatic 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 nonadiabatic dynamics method into a single model that can be used to set up a Simulation

For example, 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 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()

Shortcuts to combine models

The functionality to combine models gives a lot of control over how each model part is applied to each atom in the system. However, this can be unnecessarily complicated to set up, e.g. for 1D systems. To make setting up a CompositeModel a bit easier, it will also accept any combination of Subsystem and models.

For example, all of these are valid constructors for a CompositeModel:

    complete_model = CompositeModel(Free(3), RandomFriction(3))
    complete_model = CompositeModel(Free(3), Subsystem(RandomFriction(3), 1:2), Subsystem(RandomFriction(3), 3:4))

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: [84.04723269755371 -1.8584724941352309 17.021846960115802 -3.6879901735712837 0.13461414469355937 -0.43973450005347264 -0.06307268021258758 1.8989269446672237 5.996008403142624 -5.958946309562937 -1.665324726312604 6.387851223613663 -1.4181210646575557 -14.215646193877486 3.714755450609322 7.183431279907079 -8.294027406576483 -15.825685482606684 -3.8790243344174393 12.825207824400644 2.0017204235633863 -13.505297506059042 14.706981493727964 -5.561669823063316 5.079439011328066 18.47734486353678 -7.3709336884592895 -8.639174762498827 -11.542909831267579 -6.382362575195825 -6.418508806683491 -9.764623030225023 -1.8272034258895262 -16.658469212139792 -3.8906443628339265 -26.241323686218973 3.3858906710475303 -14.37981965958284 -4.0682163713980986 -2.295190234742835 -2.5231773262557398 2.5935114808919146 -3.5931844263593327 -7.329378337587827 3.297179467740386 14.368647351119 13.69574139415368 16.612082616176505 3.582155798630347 -6.5722664686961005 -7.216974256028828 -15.207443144429618 -0.3972810049629328 -4.0073073722036705 -6.968543063952412 -1.9364911167416219 10.729933217272356 -11.29727198712756 0.32284168620537707 -3.9456170312057877 4.215708363158687 -0.038384594201899276 -6.515743022076333 11.367749662675745 0.14661376459065445 -0.9752974316696457 -1.6829755673530302 8.584130292495132 0.053583215339021176 2.28324514088691 -25.93304350718011 -4.065511103671821 -4.892877422973115 -8.994545624305935 -8.631815140244754; 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Composing multiple models

Why?

Example: Combining an AdiabaticModel with ElectronicFrictionProviders

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