Refining coGN module #109

robinruff · 2023-03-29T11:27:00Z

Added multiple configurations for the coGN model for different input representations.

The coGN model can now be used for:

periodic crystal graphs
- asymmetric unit graph representation
- unit cell graph representation
mulecular graphs (and other non-periodic geometric graphs)
force predictions based on differentiable atom positions with respect to the predicted energies.

…GN_inputs

…ions, added docstrings

robinruff added 15 commits March 26, 2023 16:04

fixed minor bug: processing_block(s)_cfg(s) naming issue

6b724fc

Deleted duplicated code.

b4bcda7

Use dicts instead of lists as keras model inputs

512b280

dynamic coGN model generation depending on provided inputs

aa5a873

Use dicts instead of lists as keras model inputs

bbc7d21

dynamic coGN model generation depending on provided inputs

aedd65b

Merge branch 'coGN_inputs' of github.com:robinruff/gcnn_keras into co…

cb4f312

…GN_inputs

Adapted coNGN config for dynamic inputs

4da58be

make coGN work for crystals, molecules and force models

655d839

Renamed some things, added make_force_model, added various configurat…

42de199

…ions, added docstrings

Added module docstring for coGN.

11e305f

Merge branch 'aimat-lab:master' into coGN_inputs

ffb8cff

fixed coNGN config

4902779

Fixed coNGN config

0db9ebf

Merge branch 'aimat-lab:master' into coGN_inputs

51666d4

PatReis merged commit 87988df into aimat-lab:master Mar 29, 2023

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