exalearn / fast-finetuned-forcefields
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WardLT 
Update training scripts

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Builds Branch Commit Type Ran Committer Via Coverage
5870028909 eval-models Update training scripts push WardLT github pending completion  
5868236526 eval-models Compare the against WDBase push WardLT github pending completion  
5867624077 main Fine-tune models using MP2 data (#38) * Switch to using Perlmutter, small basis set pretasks * Add notebooks to start fine-tuning on MP2 * Go back to dft guesses, update plots * Add notebooks for comparing different pre-trained models ... push web-flow github pending completion  
5867630027 main Initial work on forcefields for MOFs (#39) * Put in the READMEs * Script for running optimization tests on Polaris * Relax lattice constants too * Add notebooks for evaluating scaling * Add the figure files * Add convergence notebo... push web-flow github pending completion  
5867582889 mp2_finetune Merge branch 'main' into mp2_finetune push web-flow github pending completion  
5867567166 mp2_finetune Test training with only MP2 data push WardLT github pending completion  
5754815183 mofs Add in the one-off-tests push WardLT github pending completion  
5753955829 mofs Tune different XC functionals push WardLT github pending completion  
5743987063 mofs Add a MCTBP sampling application push WardLT github pending completion  
5742395466 mofs Draw initial population for structure optimization push WardLT github pending completion  
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