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) | 12.976 | 9.993 | 11.848 | 90.00 | 98.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.828 | 9.840 | 11.798 | 90.00 | 97.60 | 90.00 | -1028.496 eV | 0.60% | Download CIF |
| MACE-OFF | P21/c (14) | 12.597 | 9.882 | 11.628 | 90.00 | 99.52 | 90.00 | -113988.996 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 12.965 | 9.996 | 11.847 | 90.00 | 98.93 | 90.00 | -1025.506 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.873 | 9.792 | 11.808 | 90.00 | 97.81 | 90.00 | -1028.494 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.587 | 9.841 | 11.498 | 90.00 | 99.71 | 90.00 | -113989.055 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.107 | 10.204 | 11.547 | 90.00 | 100.61 | 90.00 | -1025.381 eV | 1.13% | 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.