the OC20 is a tool that can be used to improve tasks related to graph neural networks. these tasks include structure to energy and forces (S2EF), initial structure to relaxed energy (IS2RE), and initial structure to relaxed structure (IS2RS). these tasks may be interrelated, and the figure below illustrates several approaches to solving the is2re task:

1. the traditional approach involves using density functional theory (dft) along with an optimizer such as bfgs or conjugate gradient to iteratively update the atom positions until the relaxed structure and energy are found.
2. instead of using dft, machine learning models that are trained to predict the energy and forces of a structure can be used as a direct replacement in the s2ef task.
3. the relaxed structure may be directly regressed from the initial structure, and s2ef used to find the energy.
4. the relaxed energy could be directly computed from the initial state.