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) | 7.540 | 8.189 | 12.418 | 101.80 | 92.69 | 114.51 | - | - | Download CIF |
| MACE | P-1 (2) | 7.361 | 8.099 | 12.189 | 90.25 | 102.58 | 115.95 | -425.785 eV | 3.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.357 | 8.070 | 12.395 | 102.68 | 92.67 | 114.54 | -65127.828 kJ/mol | 0.76% | Download CIF |
| UMA Best | P-1 (2) | 7.551 | 8.201 | 12.428 | 101.80 | 92.61 | 114.46 | -423.846 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.487 | 8.112 | 12.046 | 77.16 | 82.18 | 63.48 | -425.852 eV | 8.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.401 | 8.428 | 12.109 | 75.48 | 76.59 | 66.86 | -65127.662 kJ/mol | 9.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.572 | 8.472 | 12.292 | 97.59 | 98.35 | 115.19 | -423.688 eV | 1.79% | 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.