Bader charges and LOBSTER analyses on relaxed structures

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2nd Open Catalyst Challenge @ NeurIPS 2022

Thanks for the questions! Just to reiterate our motivation behind organizing the challenge — we want to encourage methods that can accelerate IS2RE pipelines and make them considerably faster than DFT. Using DFT (with equivalent theory as in OC20 data) at test time would be similarly slow, and hence not allowed. Having said that, there might be other cheaper calculations (e.g. force fields, reactive force fields, some approximate tight binding methods) that are much faster. That’s fine to do, …