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) | 8.845 | 9.931 | 27.325 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.050 | 9.612 | 26.413 | 90.00 | 90.00 | 90.00 | -1574.651 eV | 1.48% | Download CIF |
| MACE-OFF | P212121 (19) | 8.707 | 9.864 | 27.068 | 90.00 | 90.00 | 90.00 | -206865.141 kJ/mol | 0.53% | Download CIF |
| UMA Best | P212121 (19) | 8.864 | 9.983 | 27.395 | 90.00 | 90.00 | 90.00 | -1571.350 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.923 | 9.694 | 26.611 | 90.00 | 90.00 | 90.00 | -1574.459 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.668 | 9.620 | 27.014 | 90.00 | 90.00 | 90.00 | -206865.343 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.652 | 9.752 | 28.754 | 90.00 | 90.00 | 90.00 | -1571.132 eV | 1.54% | 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.