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uiocompcat / tmcinvdes

Public repository for preprint "Deep Generative Model for the Dual-Objective Inverse Design of Metal Complexes"
MIT License
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Update (5 -> 6), closing #31 #32

Closed tlinjordet closed 1 month ago

tlinjordet commented 1 month ago

Updates (5->6), mainly docstrings and adding scripts and datafiles.

Also updated Usage example in top docstrings of the Python scripts of upstream process steps, (0->1), (3->4), (4->5).

Closes #31 .