How to calculate adsorption energy using OCPCalculator.

1

As I am a beginner, I could not really understand how to use the OCPCalculator by looking at the Google colab tutorial.

To calculate the adsorption energy,
E(adsorption)=E(slab)+E(molecule)-E(slab+molecule),
must be done?

Or can I get the adsorption energy using only the code (slab + molecule).get_potential_energy()?

2

Hi - Sorry for the delay on this.

So if you’re using our models directly, they are trained to directly output adsorption energies. So using the OCPCalculator and one of our trained models you don’t need to do any further corrections. Just a .get_potential_energy() is sufficient.

4

用OC22和OC20数据集训练，输出的都是吸附能吗