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) | 5.861 | 9.581 | 10.413 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.480 | 9.392 | 9.664 | 90.00 | 90.00 | 90.00 | -356.590 eV | 3.28% | Download CIF |
| MACE-OFF | P212121 (19) | 5.830 | 9.593 | 9.941 | 90.00 | 90.00 | 90.00 | -69188.027 kJ/mol | 0.87% | Download CIF |
| UMA Best | P212121 (19) | 5.951 | 9.663 | 10.553 | 90.00 | 90.00 | 90.00 | -354.756 eV | 0.62% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.593 | 8.686 | 10.298 | 90.00 | 90.00 | 90.00 | -357.021 eV | 3.82% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.747 | 9.832 | 9.953 | 90.00 | 90.00 | 90.00 | -69187.949 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.920 | 10.081 | 10.237 | 90.00 | 90.00 | 90.00 | -354.622 eV | 1.32% | 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.