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Molecules for bechmarking speed #46

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raimis opened this issue Nov 15, 2021 · 1 comment · Fixed by #47
Closed

Molecules for bechmarking speed #46

raimis opened this issue Nov 15, 2021 · 1 comment · Fixed by #47

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@raimis
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raimis commented Nov 15, 2021

As we have already started optimizing (#45) of TorchMD-Net, it would be good to agree a set of molecules for benchmarks. Otherwise different developer will start using different molecules and it will be hard to compare.

Ideally, we need a set of molecules spanning the size of 10-1000 atoms.
@raimis
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raimis commented Nov 15, 2021

@PhilippThoelke, @AdriaPerezCulubret mentioned that he is preparing some molecule for testing. Can we select a few of them and put them here?

@raimis raimis mentioned this issue Nov 17, 2021
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@raimis raimis linked a pull request Nov 17, 2021 that will close this issue
Initial benchmark systems #47
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Initial benchmark systems
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@raimis