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 | P-1 (2) | 8.700 | 9.469 | 11.858 | 87.36 | 72.00 | 77.07 | - | - | Download CIF |
| MACE | P-1 (2) | 8.977 | 9.131 | 11.707 | 86.35 | 70.48 | 77.49 | -617.199 eV | 1.61% | Download CIF |
| MACE-OFF | P-1 (2) | 8.731 | 9.122 | 11.844 | 85.02 | 71.13 | 79.69 | -81839.074 kJ/mol | 1.23% | Download CIF |
| UMA Best | P-1 (2) | 8.726 | 9.490 | 11.903 | 87.36 | 72.11 | 77.04 | -615.650 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.648 | 8.723 | 12.139 | 74.72 | 86.56 | 85.57 | -617.180 eV | 5.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.605 | 8.974 | 11.971 | 85.28 | 72.44 | 82.03 | -81839.073 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.573 | 9.018 | 12.267 | 86.74 | 75.32 | 83.50 | -615.637 eV | 2.57% | 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.