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 | P21/c (14) | 10.943 | 10.325 | 14.784 | 90.00 | 92.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.140 | 9.724 | 14.241 | 90.00 | 96.10 | 90.00 | -1109.657 eV | 2.17% | Download CIF |
| MACE-OFF | P21/c (14) | 10.360 | 10.330 | 14.466 | 90.00 | 96.37 | 90.00 | -132825.804 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 10.808 | 10.324 | 14.707 | 90.00 | 93.60 | 90.00 | -1104.877 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.627 | 10.236 | 14.528 | 90.00 | 99.47 | 90.00 | -1109.270 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.181 | 10.404 | 14.650 | 90.00 | 98.05 | 90.00 | -132826.054 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.477 | 10.522 | 14.870 | 90.00 | 96.27 | 90.00 | -1105.008 eV | 1.43% | 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.