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) | 7.226 | 10.796 | 11.994 | 114.87 | 104.59 | 90.71 | - | - | Download CIF |
| MACE | P-1 (2) | 6.992 | 10.536 | 11.511 | 113.33 | 104.05 | 91.18 | -561.693 eV | 1.85% | Download CIF |
| MACE-OFF | P-1 (2) | 7.163 | 10.630 | 11.757 | 115.34 | 103.98 | 90.47 | -63023.011 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 7.233 | 10.802 | 12.000 | 114.87 | 104.58 | 90.67 | -560.075 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.001 | 10.585 | 11.551 | 113.61 | 102.59 | 91.94 | -561.583 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.131 | 10.649 | 11.698 | 115.34 | 102.53 | 90.48 | -63023.012 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.152 | 10.852 | 11.951 | 114.08 | 102.41 | 91.22 | -559.998 eV | 0.64% | 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.