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) | 10.221 | 12.808 | 20.740 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.989 | 12.398 | 20.073 | 90.00 | 90.00 | 90.00 | -1786.221 eV | 1.45% | Download CIF |
| MACE-OFF | P212121 (19) | 9.953 | 12.596 | 20.353 | 90.00 | 90.00 | 90.00 | -186007.362 kJ/mol | 1.02% | Download CIF |
| UMA Best | P212121 (19) | 10.135 | 12.779 | 20.738 | 90.00 | 90.00 | 90.00 | -1777.273 eV | 0.18% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.004 | 12.360 | 20.089 | 90.00 | 90.00 | 90.00 | -1786.234 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.967 | 12.757 | 20.733 | 90.00 | 90.00 | 90.00 | -186007.164 kJ/mol | 0.49% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.118 | 12.907 | 20.927 | 90.00 | 90.00 | 90.00 | -1777.084 eV | 0.45% | 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.