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TRI-AMDD / htp_md

Shared repo for trajectory analysis and infrastructure development
MIT License
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Small yet realistic test data #39

Closed arthurfl closed 2 years ago

arthurfl commented 2 years ago

I've added a small (<10MB) yet realistic test data, on NaCl in an aqueous electrolyte. The estimated ion diffusion coefficients seem rather close to the experimental values. The test data is stored in test_data/nacl_water , and the results in test_data/test_results/nacl_water.json.

HakyungKwon-TRI commented 2 years ago

@arthurfl looks good, I think the only thing left is to add a description to the readme!

arthurfl commented 2 years ago

I've added some description for the test data. I left blank entries for the 9-0-246295613-0 and 9-0-413610210-0 datasets, since I don't know what systems these are. Should we keep those?

HakyungKwon-TRI commented 2 years ago

We should keep them. I believe they are polymer systems, although @txie-93 may have additional information.

txie-93 commented 2 years ago

I added the details. Let me know if further information is needed.