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https://github.com/lilyminium/investigating-ff-fitting-versions

Last synced: about 1 month ago
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Host: GitHub
URL: https://github.com/lilyminium/investigating-ff-fitting-versions
Owner: lilyminium
Created: 2023-11-23T23:54:10.000Z (about 1 year ago)
Default Branch: main
Last Pushed: 2023-11-28T02:32:39.000Z (about 1 year ago)
Last Synced: 2024-10-16T11:57:45.353Z (3 months ago)
Language: Jupyter Notebook
Size: 5.28 MB
Stars: 1
Watchers: 1
Forks: 0
Open Issues: 0
Metadata Files:
- Readme: README.md

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README

        # investigating-ff-fitting-versions

This repo contains files relevant to comparing software stacks for fitting force fields. Final objectives:

|              ForceBalance              | OpenFF Toolkit |              Interchange             | Total objective function |

|:--------------------------------------:|:--------------:|:------------------------------------:|:------------------------:|

| 1.9.3                                  | 0.10.4         | N/A                                  | 10926.15026275           |

| 1.9.5                                  | 0.13.0         | 0.3.10 + charge caching modification | 10921.48679230           |

| 1.9.6                                  | 0.14.5         | 0.3.18                               | 10909.6117273            |

| 1.9.6 (crit switched to 1.9.5 version) | 0.14.5         | 0.3.18                               | 10921.48679230           |