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) | 8.569 | 10.324 | 18.010 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.279 | 9.885 | 17.318 | 90.00 | 90.00 | 90.00 | -961.772 eV | 1.91% | Download CIF |
| MACE-OFF | P212121 (19) | 8.298 | 9.960 | 17.714 | 90.00 | 90.00 | 90.00 | -130624.790 kJ/mol | 1.39% | Download CIF |
| UMA Best | P212121 (19) | 8.557 | 10.163 | 17.927 | 90.00 | 90.00 | 90.00 | -959.146 eV | 0.36% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.228 | 9.780 | 17.236 | 90.00 | 90.00 | 90.00 | -961.849 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.390 | 9.741 | 17.671 | 90.00 | 90.00 | 90.00 | -130624.620 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.523 | 9.976 | 17.855 | 90.00 | 90.00 | 90.00 | -958.871 eV | 0.80% | 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.