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) | 8.800 | 12.534 | 12.829 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.680 | 11.190 | 13.294 | 90.00 | 90.00 | 90.00 | -961.098 eV | 2.62% | Download CIF |
| MACE-OFF | P212121 (19) | 8.710 | 12.321 | 13.424 | 90.00 | 90.00 | 90.00 | -185180.011 kJ/mol | 1.23% | Download CIF |
| UMA Best | P212121 (19) | 8.904 | 12.812 | 13.032 | 90.00 | 90.00 | 90.00 | -956.105 eV | 0.83% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.578 | 11.870 | 12.849 | 90.00 | 90.00 | 90.00 | -960.210 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.673 | 12.826 | 13.056 | 90.00 | 90.00 | 90.00 | -185179.323 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.714 | 13.126 | 13.143 | 90.00 | 90.00 | 90.00 | -955.901 eV | 1.36% | 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.