Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used materials science datasets, and built on top of PyTorch Lightning, the Deep Graph Library, and PyTorch Geometric.
This PR replaces the default MACE atomic energies dictionary with the total free ion energy, instead of just a tensor of ones. Arguably this is more principled, but makes the default configuration a little more opinionated.
This PR replaces the default MACE atomic energies dictionary with the total free ion energy, instead of just a tensor of ones. Arguably this is more principled, but makes the default configuration a little more opinionated.