EDEN assets

Data for the EDEN code (neural models of the one-electron density fitted to samples of a frozen neural wave function). This repository is the assets/ folder of the code repository.

Folder	Content
`wavefunctions/`	frozen DeepQMC 1.3.0 Psiformer checkpoints (propyne, allene, He, H2 at 1.40 and 4.00 bohr, LiH, Be) with their training configs and checksums; see `wavefunctions/README.md`
`fits/`	stored density fits (EDEN and NERD) in the `eden.io` format: `params.npz`, `config.json`, `history.json`; see `fits/INDEX.md`
`references/`	Monte Carlo reference estimates (contact densities, shell counts, dipoles) per molecule and sample set

From the root of the code repository:

bash scripts/assets.sh download   # fetches this repository into assets/ and verifies the checkpoints

The sample sets (positions and scores, 6.6 GB each) are not stored here; regenerate them from the checkpoints with scripts/sample.py. The SOURCE notes and fits/INDEX.md name the directories on the cluster the files were made in.

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