Clio-NatCommData

Guide

• ECDMCEMC_optimization... : CSV with live optimization data (i.e. in-the-loop experimentation by Clio) from experiment run in paper.
  • conductivity - measured ionic conductivity (mS/cm)
  • GUID - unique identifier for each experiment
  • run_order - ordinal number for which run after a rinse each experiment was (i.e. 2 is the second experiment after a rinse)
  • Temp (C) 2 - temperature (C) of sample at testing of conductivity
  • output_cid - electrolyte being tested in CompositionID format (see here)
  • LiPF6_molality - molality of LiPF6 (moles salt / kg solvent) in electrolyte being tested
  • EC_mass_fraction - fraction (by mass) of ethylene carbonate (EC) in electrolyte being tested
  • DMC_cosolvent_ratio - how much of non-EC mass in electrolyte being tested is dimethyl carbonate (DMC) instead of ethylmethyl carbonate (EMC)
  • sampling - random vs bayesian optimizer led experiment (RAND or BO)
  • expt_time - length of experiment run-time
• AEM_training_data: CSV with data from the Advanced Electrolyte Model, matching design space surveyed above. Columns have same meaning as above.
• Simulated Optimizations: pkl files with each simulated optimization run to compare Bayesian optimizer against random sampling for calculation of acceleration/enhancement