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) | 9.629 | 17.661 | 19.081 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.495 | 17.116 | 18.895 | 90.00 | 90.00 | 90.00 | -2095.162 eV | 0.91% | Download CIF |
| MACE-OFF | P212121 (19) | 9.365 | 17.156 | 18.775 | 90.00 | 90.00 | 90.00 | -235607.296 kJ/mol | 1.20% | Download CIF |
| UMA Best | P212121 (19) | 9.584 | 17.514 | 19.006 | 90.00 | 90.00 | 90.00 | -2088.055 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.405 | 17.046 | 18.792 | 90.00 | 90.00 | 90.00 | -2095.516 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.378 | 17.231 | 18.825 | 90.00 | 90.00 | 90.00 | -235607.123 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.571 | 17.418 | 18.991 | 90.00 | 90.00 | 90.00 | -2088.011 eV | 0.41% | 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.