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 | P-1 (2) | 11.708 | 11.988 | 11.993 | 67.34 | 76.29 | 75.92 | - | - | Download CIF |
| MACE | P-1 (2) | 10.959 | 12.056 | 12.076 | 68.78 | 79.10 | 78.50 | -1042.931 eV | 1.91% | Download CIF |
| MACE-OFF | P-1 (2) | 11.418 | 11.802 | 11.832 | 67.08 | 75.57 | 76.18 | -110318.234 kJ/mol | 1.01% | Download CIF |
| UMA Best | P-1 (2) | 11.713 | 11.995 | 12.001 | 67.32 | 76.30 | 75.94 | -1038.837 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.993 | 12.041 | 12.195 | 70.66 | 78.59 | 76.83 | -1042.674 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.434 | 11.786 | 11.987 | 68.76 | 74.68 | 73.92 | -110318.154 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.599 | 11.946 | 12.157 | 69.02 | 75.97 | 75.12 | -1038.590 eV | 0.70% | 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.