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…ion of sample harmonic energy.
sblackburn86
approved these changes
Jun 3, 2024
# Conflicts: # crystal_diffusion/models/position_diffusion_lightning_model.py
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Code to generate some 'fake' harmonic data, as well as some ad hoc mini-experiments to investigate the behavior of various models in the 2 atoms in 3D setting.
Various results and interpretations related to this code are presented in https://www.notion.so/Can-we-compute-an-analytic-approximation-to-the-score-network-ab3780fc19de4af38589e66c2324f182.
The high level conclusions are:
This suggest that we should modify 'Diffusion MACE' to better match the Equivariant Head that was tacked on top of Vanilla MACE... This is work for another day.