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) | 8.836 | 13.074 | 16.772 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.607 | 12.878 | 16.596 | 90.00 | 90.00 | 90.00 | -1307.038 eV | 0.86% | Download CIF |
| MACE-OFF | P212121 (19) | 8.978 | 12.613 | 16.251 | 90.00 | 90.00 | 90.00 | -150992.749 kJ/mol | 1.37% | Download CIF |
| UMA Best | P212121 (19) | 8.826 | 13.063 | 16.761 | 90.00 | 90.00 | 90.00 | -1303.101 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.923 | 12.503 | 15.861 | 90.00 | 90.00 | 90.00 | -1306.505 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.207 | 12.597 | 15.753 | 90.00 | 90.00 | 90.00 | -150992.499 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.286 | 12.846 | 15.758 | 90.00 | 90.00 | 90.00 | -1302.507 eV | 2.15% | 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.