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) | 6.399 | 11.023 | 13.884 | 106.38 | 98.69 | 106.50 | - | - | Download CIF |
| MACE | P-1 (2) | 6.289 | 11.004 | 13.598 | 67.40 | 80.88 | 74.13 | -601.656 eV | 8.92% | Download CIF |
| MACE-OFF | P-1 (2) | 6.186 | 10.512 | 13.593 | 68.86 | 83.55 | 75.39 | -62280.873 kJ/mol | 9.43% | Download CIF |
| UMA Best | P-1 (2) | 6.361 | 10.975 | 13.804 | 106.54 | 98.63 | 106.52 | -600.144 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.293 | 11.227 | 13.340 | 66.66 | 81.75 | 74.79 | -601.675 eV | 9.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.157 | 10.480 | 13.726 | 67.92 | 84.61 | 76.39 | -62280.879 kJ/mol | 9.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.223 | 11.337 | 13.631 | 110.80 | 96.96 | 104.96 | -600.087 eV | 1.95% | 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.