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) | 6.662 | 10.740 | 15.093 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.693 | 11.340 | 14.878 | 90.00 | 90.00 | 90.00 | -632.123 eV | 1.25% | Download CIF |
| MACE-OFF | P212121 (19) | 6.762 | 10.949 | 15.307 | 90.00 | 90.00 | 90.00 | -138099.424 kJ/mol | 0.81% | Download CIF |
| UMA | P212121 (19) | 6.806 | 11.025 | 15.404 | 90.00 | 90.00 | 90.00 | -637.494 eV | 1.15% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.528 | 11.378 | 15.360 | 90.00 | 90.00 | 90.00 | -631.869 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF Best | P212121 (19) | 6.763 | 10.983 | 15.183 | 90.00 | 90.00 | 90.00 | -138099.400 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.815 | 11.139 | 15.267 | 90.00 | 90.00 | 90.00 | -637.486 eV | 1.19% | 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.