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) | 7.018 | 13.612 | 22.516 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.663 | 14.120 | 21.881 | 90.00 | 90.00 | 90.00 | -1356.564 eV | 1.93% | Download CIF |
| MACE-OFF | P212121 (19) | 6.918 | 13.424 | 22.222 | 90.00 | 90.00 | 90.00 | -174132.086 kJ/mol | 0.68% | Download CIF |
| UMA Best | P212121 (19) | 7.021 | 13.617 | 22.526 | 90.00 | 90.00 | 90.00 | -1351.291 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.657 | 14.119 | 21.883 | 90.00 | 90.00 | 90.00 | -1356.568 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.733 | 13.490 | 22.558 | 90.00 | 90.00 | 90.00 | -174131.893 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.860 | 13.562 | 22.840 | 90.00 | 90.00 | 90.00 | -1351.035 eV | 0.67% | 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.