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 | P41 (76) | 6.434 | 6.434 | 18.267 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41 (76) | 5.998 | 5.998 | 18.468 | 90.00 | 90.00 | 90.00 | -510.164 eV | 2.44% | Download CIF |
| MACE-OFF | P41 (76) | 6.349 | 6.349 | 17.863 | 90.00 | 90.00 | 90.00 | -53995.302 kJ/mol | 0.81% | Download CIF |
| UMA Best | P41 (76) | 6.438 | 6.438 | 18.277 | 90.00 | 90.00 | 90.00 | -508.721 eV | 0.03% | Download CIF |
| GAFF+MACE | P41 (76) | 6.154 | 6.154 | 17.831 | 90.00 | 90.00 | 90.00 | -509.989 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P41 (76) | 6.291 | 6.291 | 18.157 | 90.00 | 90.00 | 90.00 | -53995.266 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P41 (76) | 6.342 | 6.342 | 18.308 | 90.00 | 90.00 | 90.00 | -508.715 eV | 0.51% | 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.