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) | 3.823 | 23.014 | 25.542 | 90.00 | 95.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.653 | 23.134 | 25.730 | 90.00 | 97.13 | 90.00 | -1477.068 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 3.702 | 22.858 | 25.262 | 90.00 | 94.59 | 90.00 | -185715.306 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 3.824 | 23.024 | 25.555 | 90.00 | 95.86 | 90.00 | -1469.416 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.902 | 22.733 | 24.323 | 90.00 | 97.15 | 90.00 | -1476.781 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.757 | 22.687 | 24.694 | 90.00 | 95.43 | 90.00 | -185714.802 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.878 | 22.892 | 24.909 | 90.00 | 95.53 | 90.00 | -1468.638 eV | 0.77% | 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.