Could you provide detailed operation steps?
This is a quite general question, and it is no easy to answer. It is better to discuss a more specific problem. There is an example in the NEP89 paper ( [2504.21286] NEP89: Universal neuroevolution potential for inorganic and organic materials across 89 elements ) about methane combustion that involves the calculation of activation energy and reaction rate, and perhaps you can check this preprint and its later versions.