HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P41 (76) | 5.738 | 5.738 | 50.844 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41 (76) | 5.795 | 5.795 | 49.146 | 90.00 | 90.00 | 90.00 | -1153.317 eV | 0.89% | Download CIF |
| MACE-OFF | P41 (76) | 5.588 | 5.588 | 50.510 | 90.00 | 90.00 | 90.00 | -153217.648 kJ/mol | 0.98% | Download CIF |
| UMA Best | P41 (76) | 5.739 | 5.739 | 50.865 | 90.00 | 90.00 | 90.00 | -1150.173 eV | 0.01% | Download CIF |
| GAFF+MACE | P41 (76) | 5.793 | 5.793 | 49.165 | 90.00 | 90.00 | 90.00 | -1153.317 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P41 (76) | 5.574 | 5.574 | 50.069 | 90.00 | 90.00 | 90.00 | -153217.674 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P41 (76) | 5.727 | 5.727 | 50.963 | 90.00 | 90.00 | 90.00 | -1150.131 eV | 0.10% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.