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) | 8.338 | 15.288 | 22.277 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.169 | 14.571 | 21.164 | 90.00 | 90.00 | 90.00 | -1795.924 eV | 1.95% | Download CIF |
| MACE-OFF | P212121 (19) | 7.901 | 14.951 | 21.779 | 90.00 | 90.00 | 90.00 | -214368.197 kJ/mol | 1.61% | Download CIF |
| UMA Best | P212121 (19) | 8.296 | 15.176 | 22.152 | 90.00 | 90.00 | 90.00 | -1785.787 eV | 0.30% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.275 | 14.381 | 20.975 | 90.00 | 90.00 | 90.00 | -1795.966 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.921 | 14.863 | 21.791 | 90.00 | 90.00 | 90.00 | -214368.177 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.317 | 14.781 | 22.101 | 90.00 | 90.00 | 90.00 | -1785.638 eV | 0.73% | 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.