performance benchmarks (speed) for the paper

yiwenwang47 / equus

MIT License

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performance benchmarks (speed) for the paper #11

Open paparon9 opened 6 days ago

paparon9 commented 6 days ago

Plot calculation speeds on different CPU cores (1, 2, 8 cores) for DFT and compare it with AIMNet speeds on different GPUs (laptop, server GPU, v100s).

yiwenwang47 commented 4 days ago

fully combinatorial backbone + side chain subset, will not do exhaustive conformer generation, probably just one conformer (xyz) per molecule