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The author mentions that computer simulations
Although this is one of the common uses for a computer simulation, the passage does not state that the computer simulations are being used in this way. Be careful of using your own general knowledge over what is stated in the passage.
The computer simulations provide support for a theory but do not propose a new theory of their own.
The role of the computer computer simulation is to confirm the hypothesis of such an angular momentum. In other words the simulation is indeed a predictor.
The hypothesis discussed in the passage predicts or confirms a possible scenario but does not confirm the existence of the metal itself.
Although the computer simulations provide experimental evidence, they support, not question, the hypothesis discussed in the passage.