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 | P21/c (14) | 6.717 | 22.290 | 7.854 | 90.00 | 101.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.676 | 22.131 | 7.849 | 90.00 | 101.70 | 90.00 | -783.992 eV | 0.23% | Download CIF |
| MACE-OFF | P21/c (14) | 6.617 | 22.017 | 7.750 | 90.00 | 101.54 | 90.00 | -81307.378 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 6.693 | 22.213 | 7.832 | 90.00 | 101.55 | 90.00 | -780.727 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.613 | 21.356 | 8.117 | 90.00 | 102.30 | 90.00 | -784.049 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.493 | 21.985 | 7.789 | 90.00 | 100.87 | 90.00 | -81307.362 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.536 | 22.099 | 7.971 | 90.00 | 100.76 | 90.00 | -780.665 eV | 0.93% | 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.