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qzhu2017 / PyXtal

A code to generate atomic structure with symmetry
MIT License
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Implement the image conversion #204

Closed qzhu2017 closed 1 year ago

qzhu2017 commented 1 year ago

To represent the molecular crystal into an image.

qzhu2017 commented 1 year ago

Have completed the function. Next is to derive the energy correctly. Now we cannot compute the Hydrogen bonds.

qzhu2017 commented 1 year ago

Violation occurred on line 60 in file /home/conda/feedstock_root/build_artifacts/rdkit_1635252119815/work/Code/GraphMol/Conformer.cpp Failed Expression: dp_mol->getNumAtoms() == d_positions.size()

sgbaird commented 1 year ago

Could you explain what the image representation is? Is this referring to visualization or an invertible data format?

qzhu2017 commented 1 year ago

@sgbaird This is different from what you are trying to do. But it may get to merge at some point.

https://nbviewer.org/github/qzhu2017/PyXtal/blob/master/examples/tutorials_notebook/05-crystal-packing.ipynb