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) | 12.918 | 17.025 | 18.414 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 12.729 | 16.548 | 17.929 | 90.00 | 90.00 | 90.00 | -2449.954 eV | 1.15% | Download CIF |
| MACE-OFF | P212121 (19) | 12.916 | 16.733 | 17.922 | 90.00 | 90.00 | 90.00 | -293040.887 kJ/mol | 0.73% | Download CIF |
| UMA Best | P212121 (19) | 13.034 | 16.929 | 18.204 | 90.00 | 90.00 | 90.00 | -2443.947 eV | 0.43% | Download CIF |
| GAFF+MACE | P212121 (19) | 12.228 | 16.822 | 18.421 | 90.00 | 90.00 | 90.00 | -2449.973 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 12.164 | 17.008 | 18.221 | 90.00 | 90.00 | 90.00 | -293041.210 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 12.207 | 17.265 | 18.463 | 90.00 | 90.00 | 90.00 | -2443.718 eV | 1.20% | 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.