2024-07-10 AMI/LW Check-in

General updates and discussions

• 2.2.1 with linear angles

  • Commits · openforcefield/sage-2.2.1

• 2.1.0 condensed phase

  • vdW as 2.3.0

• Ab Initio fit

  • BW ran a fit with smee, fcs went down across all parameters

  • Still planning to shelve

• Pairwise conformer energy work

  • Spend week figuring out how much work / value this is

• NAGL

  • GNN Charge Models

  • EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment

  • QMUGS dataset – https://www.nature.com/articles/s41597-022-01390-7

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• Roadmap: https://docs.google.com/presentation/d/1CYhur-N-M31WKa41VyGZa-3vlV6sinWepod2V-tumNI/edit#slide=id.g2c8f740d84f_2_22

• Previous projects – rebenchmark?