exalearn / fast-finetuned-forcefields / 5870028909

Builds Branch Commit Type Ran Committer Via Coverage
5870028909 eval-models Update training scripts push WardLT github pending completion   set done
5868236526 eval-models Compare the against WDBase push WardLT github pending completion   set done
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   set done
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   set done
5867582889 mp2_finetune Merge branch 'main' into mp2_finetune push web-flow github pending completion   set done
5867567166 mp2_finetune Test training with only MP2 data push WardLT github pending completion   set done
5754815183 mofs Add in the one-off-tests push WardLT github pending completion   set done
5753955829 mofs Tune different XC functionals push WardLT github pending completion   set done
5743987063 mofs Add a MCTBP sampling application push WardLT github pending completion   set done
5742395466 mofs Draw initial population for structure optimization push WardLT github pending completion   set done
5693480161 mp2_finetune Merge branch 'mp2_finetune' of github.com:exalearn/fast-finedtuned-forcefields into mp2_finetune push WardLT github pending completion   set done
5693477084 mp2_finetune Run configuration used on perlmutter push WardLT github pending completion   set done
5599511913 mofs Add convergence notebook push WardLT github pending completion   set done
5599466309 mofs Add notebooks for evaluating scaling push WardLT github pending completion   set done
5599490108 mofs Add the figure files push WardLT github pending completion   set done