Initial Structure to Relaxed Energy (IS2RE)

The Initial Structure to Relaxed Energy (IS2RE) task involves predicting the relaxed energy, which is the energy of the relaxed state, given the initial state of a system. There are two approaches to this task: the direct approach, which involves training a regression model to map the initial structure to the relaxed energy, and the alternative approach, which involves performing a structure relaxation using an S2EF model to obtain the relaxed state and then computing the energy of that state.

To train an IS2RE model, the following steps can be followed:

1. Define or load a configuration (config) that specifies the details of the task, such as the model to be used, the optimization algorithm, the dataset to be used for training, and the trainer object.
2. Create an EnergyTrainer object, which is responsible for coordinating the training process.
3. Train the model by calling a method or function that initiates the training process. The trainer object will handle the details of feeding the input data to the model, adjusting the model's parameters based on the input data and the model's performance, and evaluating the model's accuracy.
4. Validate the model by testing its performance on a separate dataset and measuring its accuracy. This can be done using the trainer object or by calling a separate function or method.