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) | 6.471 | 10.884 | 24.673 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.715 | 10.617 | 23.889 | 90.00 | 90.00 | 90.00 | -1084.135 eV | 1.57% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.461 | 10.860 | 24.656 | 90.00 | 90.00 | 90.00 | -197141.892 kJ/mol | 0.07% | Download CIF |
| UMA | P212121 (19) | 6.534 | 10.992 | 24.888 | 90.00 | 90.00 | 90.00 | -1080.498 eV | 0.47% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.693 | 10.721 | 23.686 | 90.00 | 90.00 | 90.00 | -1084.101 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.441 | 10.904 | 24.370 | 90.00 | 90.00 | 90.00 | -197141.861 kJ/mol | 0.31% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.517 | 11.149 | 24.661 | 90.00 | 90.00 | 90.00 | -1080.382 eV | 0.53% | 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.