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) | 9.798 | 13.593 | 15.206 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.024 | 14.108 | 14.730 | 90.00 | 90.00 | 90.00 | -1359.197 eV | 2.47% | Download CIF |
| MACE-OFF | P212121 (19) | 9.419 | 13.398 | 15.052 | 90.00 | 90.00 | 90.00 | -153566.793 kJ/mol | 1.05% | Download CIF |
| UMA Best | P212121 (19) | 9.754 | 13.589 | 15.087 | 90.00 | 90.00 | 90.00 | -1354.230 eV | 0.21% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.906 | 12.995 | 14.909 | 90.00 | 90.00 | 90.00 | -1358.883 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.613 | 13.063 | 15.201 | 90.00 | 90.00 | 90.00 | -153566.782 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.050 | 13.062 | 15.277 | 90.00 | 90.00 | 90.00 | -1354.091 eV | 1.16% | 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.