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) | 5.947 | 11.320 | 22.340 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.412 | 11.979 | 22.440 | 90.00 | 90.00 | 90.00 | -1035.208 eV | 2.54% | Download CIF |
| MACE-OFF | P212121 (19) | 5.870 | 11.172 | 21.895 | 90.00 | 90.00 | 90.00 | -120089.060 kJ/mol | 0.77% | Download CIF |
| UMA Best | P212121 (19) | 5.944 | 11.355 | 22.443 | 90.00 | 90.00 | 90.00 | -1031.197 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.863 | 11.328 | 21.872 | 90.00 | 90.00 | 90.00 | -1034.332 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.839 | 11.149 | 21.591 | 90.00 | 90.00 | 90.00 | -120089.268 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.928 | 11.252 | 22.431 | 90.00 | 90.00 | 90.00 | -1031.167 eV | 0.22% | 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.