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) | 8.172 | 11.679 | 21.636 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.966 | 11.662 | 21.127 | 90.00 | 90.00 | 90.00 | -1376.787 eV | 0.84% | Download CIF |
| MACE-OFF | P212121 (19) | 8.056 | 11.508 | 20.959 | 90.00 | 90.00 | 90.00 | -170100.755 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 8.139 | 11.637 | 21.486 | 90.00 | 90.00 | 90.00 | -1369.801 eV | 0.24% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.996 | 11.622 | 21.133 | 90.00 | 90.00 | 90.00 | -1376.769 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.039 | 11.508 | 21.013 | 90.00 | 90.00 | 90.00 | -170100.769 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.090 | 11.589 | 21.404 | 90.00 | 90.00 | 90.00 | -1369.786 eV | 0.47% | 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.