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) | 6.940 | 10.897 | 31.928 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.806 | 10.556 | 31.886 | 90.00 | 90.00 | 90.00 | -1530.636 eV | 0.87% | Download CIF |
| MACE-OFF | P212121 (19) | 6.910 | 10.609 | 31.406 | 90.00 | 90.00 | 90.00 | -178783.330 kJ/mol | 0.78% | Download CIF |
| UMA Best | P212121 (19) | 6.943 | 10.902 | 31.938 | 90.00 | 90.00 | 90.00 | -1523.019 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.707 | 10.508 | 32.410 | 90.00 | 90.00 | 90.00 | -1530.599 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.943 | 10.482 | 31.796 | 90.00 | 90.00 | 90.00 | -178783.317 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.788 | 10.846 | 33.125 | 90.00 | 90.00 | 90.00 | -1522.554 eV | 1.07% | 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.