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) | 7.410 | 8.641 | 9.416 | 69.59 | 87.27 | 83.78 | - | - | Download CIF |
| MACE | P-1 (2) | 6.931 | 9.103 | 9.330 | 97.39 | 90.23 | 90.22 | -357.118 eV | 5.57% | Download CIF |
| MACE-OFF | P-1 (2) | 7.131 | 8.647 | 9.133 | 68.02 | 87.13 | 84.66 | -62857.294 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 7.543 | 8.725 | 9.623 | 69.48 | 87.33 | 84.06 | -359.480 eV | 0.87% | Download CIF |
| GAFF+MACE | Pc (7) | 8.928 | 6.333 | 12.224 | 90.00 | 124.52 | 90.00 | -357.152 eV | 18.75% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 8.672 | 7.161 | 9.930 | 90.00 | 121.97 | 90.00 | -62857.258 kJ/mol | 12.28% | Download CIF |
| GAFF+UMA | Pc (7) | 8.766 | 7.481 | 10.523 | 90.00 | 120.31 | 90.00 | -359.474 eV | 12.77% | 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.