← F0002: mepd channels finds g-xTB transition states below the reference ones for 103 Reaction-QM and 12 Geodesic-set reactions
F0002 · Version 1 · Files
reproduce/rerun/src/benchmark/
| Name | Size |
|---|---|
../ | |
__init__.py | 70 B |
reaction_qm_channels.py | 21 KB |
reaction_qm.py | 11 KB |
score_channels.py | 12 KB |
screen_gxtb.py | 14 KB |