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) | 6.655 | 10.309 | 11.799 | 103.37 | 95.25 | 97.85 | - | - | Download CIF |
| MACE | P-1 (2) | 7.451 | 10.214 | 11.036 | 105.12 | 93.24 | 100.53 | -512.120 eV | 3.82% | Download CIF |
| MACE-OFF | P-1 (2) | 6.545 | 10.147 | 11.676 | 103.69 | 96.48 | 97.53 | -62490.577 kJ/mol | 0.89% | Download CIF |
| UMA Best | P-1 (2) | 6.731 | 10.383 | 11.850 | 103.11 | 95.23 | 97.96 | -511.577 eV | 0.42% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.172 | 9.844 | 11.630 | 102.67 | 92.59 | 96.98 | -511.957 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.499 | 10.086 | 11.730 | 103.40 | 95.36 | 96.82 | -62490.521 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.756 | 10.189 | 11.949 | 103.05 | 92.70 | 95.90 | -511.482 eV | 1.10% | 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.