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 1:54]) # create example surface structure
positions = rand(3,56) # 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 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 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: [167.86916316003035 0.0006675819333775648 26.659346532082395 -9.795359665012107 -15.980076091888277 -11.308055617998715 0.21084461162019877 1.2306626965526648 15.567366685665315 18.304513843715064 -18.750879688755514 28.70127536108699 11.847476772794193 10.701585377640338 -4.929454684910989 -28.75357168765895 16.168947999758057 -2.8733799280374157 5.725477952029124 7.383007464484493 8.188238525625769 -26.606651708061882 -6.451330723934117 -1.1394352809553865 14.251076009186036 2.846975412885069 19.166337094427185 12.466856690170305 0.3813099994155441 22.233070050467685 -1.9002840128599878 -3.0305863371053388 5.362848852351529 -21.323287459742 -14.496949303924973 12.461879103026284 6.3697331657829395 -2.8144763694073114 -26.225548410819506 0.016790224477660848 -6.395986530980846 10.911770548938149 19.970839055581646 4.450377713239309 12.19244678258824 4.368428026244796 -15.769571486095325 -10.588680462451494 8.561369533681276 -6.506125093613026 7.493305906959112 18.771855336105006 0.3418838284437753 -26.284030343622902 -11.16554137890476 -12.08301878171851 3.0102410641178636 1.6731899709751759 4.6455494224091725 11.168179643641169 -12.204050140058396 -3.5079359008417272 -7.76068834317233 -15.29963702624377 13.076334187046761 23.419832268170534 -20.81260941471564 0.5354260584845254 -8.769047049568396 16.526082421551173 -10.881430803588858 -7.067197891114399 -1.3224441304987837 20.74928036219771 20.03375193420441 -11.699588600897393 8.113285252925111 -10.190979047288641 2.470326465241979 -4.048460381049057 16.430098082819946 -3.862160217729114 -2.439218578331224 -16.567271852668323 -0.4915296283788547 -13.058315479857809 -26.418564569794754 4.39134834451543 0.07020491228282005 -8.867080106273956 -0.9126664931664981 36.638142658360806 2.110862847975267 -13.406548549954442 8.187382862193687 -27.24380776131576 -3.1362532256537983 -4.085965218105567 0.8238177746296379 -10.146286725741849 -4.658698969099899 12.657187334733674 17.050370374477172 -39.04009485401318 4.660340925313358 -9.75793312332195 12.107741575745148 13.109516931321245 26.423215686874453 11.618176352926175 23.261078652043437 -0.6416094018550004 -1.8672621349591296 8.312617035902726 -0.33544734282643707 -3.611667839458123 2.1700519039264643 -11.064222103155824 -21.913428053162654 5.320903023251522 22.74336927904901 20.477855143297813 -28.196447847657097 4.17289346463602 -0.03988297789782981 -2.0914527980879702 -15.046212058031076 6.265422582714559 -5.331450629091549 -14.464896908725109 -7.2287646342739835 4.70454358148447 31.726390914629114 -1.903294072164486 -22.038594517421032 -2.6302062861417115 -4.4861752353916 -12.164794581426758 -0.502125582576799 6.14447128977006 12.101556556451143 -1.0982976565797435 -10.65965268165513 4.393736017258953 -5.816419248917822 18.902582698615447 -9.434873975889651 -11.32944288977331 -2.461255353468885 -20.35761414686543 -2.293901531174893 -4.8247291711933915 -10.694149510004044 -12.915366877157458 9.898904460098242 -17.227744989803046 13.204499930734034 -22.813230269657293 3.2513107766810982 16.751998363670292 24.69547748224918 1.5896999212754857 2.213697826705825 -8.515209977266853 7.453935874979176 3.1219332408374934 8.959170693810115 14.362838970634341; 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Composing multiple models

Why?

Example: Combining an AdiabaticModel with ElectronicFrictionProviders

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