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) | 8.630 | 10.215 | 20.534 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.428 | 10.037 | 20.413 | 90.00 | 90.00 | 90.00 | -1243.891 eV | 0.78% | Download CIF |
| MACE-OFF | P212121 (19) | 8.575 | 9.945 | 20.281 | 90.00 | 90.00 | 90.00 | -139488.726 kJ/mol | 0.75% | Download CIF |
| UMA Best | P212121 (19) | 8.632 | 10.217 | 20.543 | 90.00 | 90.00 | 90.00 | -1240.122 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.432 | 10.107 | 20.197 | 90.00 | 90.00 | 90.00 | -1244.019 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.612 | 9.977 | 20.176 | 90.00 | 90.00 | 90.00 | -139488.654 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.680 | 10.205 | 20.326 | 90.00 | 90.00 | 90.00 | -1240.087 eV | 0.28% | 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.