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) | 15.293 | 6.823 | 15.906 | 90.00 | 117.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.192 | 6.834 | 15.610 | 90.00 | 118.31 | 90.00 | -1008.866 eV | 0.49% | Download CIF |
| MACE-OFF | P21/c (14) | 15.090 | 6.723 | 15.599 | 90.00 | 118.25 | 90.00 | -108088.423 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 15.305 | 6.827 | 15.916 | 90.00 | 117.86 | 90.00 | -1003.533 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.677 | 6.637 | 15.625 | 90.00 | 117.86 | 90.00 | -1008.742 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.299 | 6.672 | 15.517 | 90.00 | 117.89 | 90.00 | -108088.382 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.857 | 6.684 | 15.838 | 90.00 | 118.03 | 90.00 | -1003.420 eV | 1.04% | 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.