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) | 6.460 | 10.147 | 10.723 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.137 | 9.934 | 11.518 | 90.00 | 90.00 | 90.00 | -430.325 eV | 2.42% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.451 | 10.034 | 10.573 | 90.00 | 90.00 | 90.00 | -83408.925 kJ/mol | 0.44% | Download CIF |
| UMA | P212121 (19) | 6.574 | 10.192 | 10.943 | 90.00 | 90.00 | 90.00 | -428.852 eV | 0.71% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.080 | 9.711 | 11.847 | 90.00 | 90.00 | 90.00 | -430.332 eV | 3.45% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.982 | 10.060 | 11.205 | 90.00 | 90.00 | 90.00 | -83408.700 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.223 | 10.049 | 11.525 | 90.00 | 90.00 | 90.00 | -428.674 eV | 2.02% | 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.