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) | 5.629 | 16.389 | 17.041 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.620 | 15.164 | 16.982 | 90.00 | 90.00 | 90.00 | -1000.934 eV | 1.33% | Download CIF |
| MACE-OFF | P212121 (19) | 5.573 | 16.088 | 16.704 | 90.00 | 90.00 | 90.00 | -110403.742 kJ/mol | 0.80% | Download CIF |
| UMA Best | P212121 (19) | 5.581 | 16.359 | 16.965 | 90.00 | 90.00 | 90.00 | -997.473 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.590 | 15.195 | 16.996 | 90.00 | 90.00 | 90.00 | -1000.921 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.643 | 15.551 | 17.098 | 90.00 | 90.00 | 90.00 | -110403.567 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.689 | 15.789 | 17.120 | 90.00 | 90.00 | 90.00 | -997.223 eV | 0.86% | 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.