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) | 7.125 | 8.228 | 30.782 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.019 | 8.273 | 28.875 | 90.00 | 90.00 | 90.00 | -1196.734 eV | 1.37% | Download CIF |
| MACE-OFF | P212121 (19) | 7.086 | 8.186 | 30.367 | 90.00 | 90.00 | 90.00 | -159277.722 kJ/mol | 0.40% | Download CIF |
| UMA Best | P212121 (19) | 7.143 | 8.248 | 30.830 | 90.00 | 90.00 | 90.00 | -1191.172 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.021 | 8.261 | 28.916 | 90.00 | 90.00 | 90.00 | -1196.731 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.103 | 8.155 | 30.140 | 90.00 | 90.00 | 90.00 | -159277.713 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.198 | 8.079 | 31.531 | 90.00 | 90.00 | 90.00 | -1190.974 eV | 0.88% | 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.