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) | 9.812 | 10.974 | 16.025 | 90.00 | 91.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.784 | 10.418 | 16.187 | 90.00 | 93.53 | 90.00 | -1059.638 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 9.711 | 10.919 | 16.070 | 90.00 | 91.11 | 90.00 | -168666.684 kJ/mol | 0.35% | Download CIF |
| UMA Best | P21/c (14) | 9.821 | 10.973 | 16.193 | 90.00 | 91.38 | 90.00 | -1054.089 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.702 | 10.522 | 16.078 | 90.00 | 94.63 | 90.00 | -1059.604 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.404 | 11.205 | 15.701 | 90.00 | 92.09 | 90.00 | -168666.602 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.649 | 11.046 | 16.156 | 90.00 | 92.36 | 90.00 | -1054.073 eV | 0.59% | 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.