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 | P212121 (19) | 6.350 | 10.954 | 21.118 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.236 | 10.855 | 20.946 | 90.00 | 90.00 | 90.00 | -1009.372 eV | 0.59% | Download CIF |
| MACE-OFF | P212121 (19) | 6.264 | 10.777 | 20.630 | 90.00 | 90.00 | 90.00 | -96009.013 kJ/mol | 0.88% | Download CIF |
| UMA Best | P212121 (19) | 6.352 | 10.956 | 21.123 | 90.00 | 90.00 | 90.00 | -1006.175 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.238 | 10.953 | 20.678 | 90.00 | 90.00 | 90.00 | -1009.251 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.307 | 10.919 | 20.288 | 90.00 | 90.00 | 90.00 | -96008.904 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.363 | 10.996 | 20.799 | 90.00 | 90.00 | 90.00 | -1006.131 eV | 0.35% | 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.