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globus-labs / mof-generation-at-scale

Create new MOFs by combining generative AI and simulation on HPC
MIT License
18 stars 5 forks source link

Make it possible to turn off DFT #140

Open WardLT opened 2 weeks ago

WardLT commented 2 weeks ago

So we can study how changes affect the stability of MOFs w/o incurring the cost of running DFT calculations.