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 | P212121 (19) | 5.273 | 14.976 | 18.606 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.177 | 15.436 | 18.788 | 90.00 | 90.00 | 90.00 | -1038.060 eV | 0.98% | Download CIF |
| MACE-OFF | P212121 (19) | 5.145 | 14.766 | 18.364 | 90.00 | 90.00 | 90.00 | -112271.130 kJ/mol | 0.86% | Download CIF |
| UMA Best | P212121 (19) | 5.281 | 15.001 | 18.639 | 90.00 | 90.00 | 90.00 | -1034.134 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.125 | 15.123 | 18.675 | 90.00 | 90.00 | 90.00 | -1037.609 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.183 | 14.552 | 18.563 | 90.00 | 90.00 | 90.00 | -112271.069 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.323 | 14.760 | 18.841 | 90.00 | 90.00 | 90.00 | -1034.016 eV | 0.61% | 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.