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) | 5.066 | 11.499 | 13.894 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.139 | 11.057 | 13.890 | 90.00 | 90.00 | 90.00 | -546.789 eV | 0.89% | Download CIF |
| MACE-OFF | P212121 (19) | 4.996 | 11.233 | 13.941 | 90.00 | 90.00 | 90.00 | -86359.847 kJ/mol | 0.67% | Download CIF |
| UMA Best | P212121 (19) | 5.075 | 11.519 | 13.923 | 90.00 | 90.00 | 90.00 | -545.056 eV | 0.09% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.276 | 10.720 | 13.966 | 90.00 | 90.00 | 90.00 | -546.802 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.295 | 13.183 | 14.113 | 90.00 | 90.00 | 90.00 | -86359.796 kJ/mol | 5.24% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.761 | 12.164 | 14.052 | 90.00 | 90.00 | 90.00 | -545.027 eV | 2.16% | 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.