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) | 7.277 | 12.239 | 18.886 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.306 | 11.718 | 18.793 | 90.00 | 90.00 | 90.00 | -1129.072 eV | 0.86% | Download CIF |
| MACE-OFF | P212121 (19) | 7.113 | 12.049 | 18.887 | 90.00 | 90.00 | 90.00 | -122839.408 kJ/mol | 0.63% | Download CIF |
| UMA Best | P212121 (19) | 7.279 | 12.244 | 18.909 | 90.00 | 90.00 | 90.00 | -1124.560 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.163 | 11.978 | 18.582 | 90.00 | 90.00 | 90.00 | -1128.864 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.060 | 12.205 | 18.628 | 90.00 | 90.00 | 90.00 | -122839.433 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.312 | 12.384 | 18.717 | 90.00 | 90.00 | 90.00 | -1124.474 eV | 0.43% | 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.