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 |