Xiang

Hi, this would be a great feature to have! I am attaching an example cif with the bond info :) ``` # CIF file generated by openbabel 2.4.90, see http://openbabel.sf.net...

Thanks for the issue. I am a bit busy these days, will push when I find time to clean them up.

Thanks for your question! The current code does not support batching. The simulation code is currently under [ASE](https://gitlab.com/ase/ase/-/tree/master/ase), which does not support batched integration/thermostat control. One can implement an integrator/thermostat,...

> This is `ocamlc` version 4.06.0 I managed to run the code with ocamlc version 4.02.1

We use: https://wiki.fysik.dtu.dk/ase/ase/visualize/visualize.html

Hi Sterling, thank you for your interest. ### Use our datasets on other models Our datasets are `csv` files where each row contains a crystal with its `cif` string. Both...

Hi, Yes, you still need to install the cdvae package, and evaluation can be run without training a cdvae model.

Hi, I think it might be the easiest to splice out the evaluation code as they only compose a small fraction of the cdvae codebase.

Hi, looks like you could try upgrading your torch version to the latest version (1.13); it should not break anything.

Property for each dataset is in the config: https://github.com/txie-93/cdvae/blob/main/conf/data/mp_20.yaml#L2 Import problems are likely caused by different pytorch geometric versions, 2.0.4 should work