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) | 4.684 | 9.262 | 23.404 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.648 | 9.193 | 23.142 | 90.00 | 90.00 | 90.00 | -688.559 eV | 0.44% | Download CIF |
| MACE-OFF | P212121 (19) | 4.696 | 9.173 | 22.877 | 90.00 | 90.00 | 90.00 | -89152.341 kJ/mol | 0.58% | Download CIF |
| UMA Best | P212121 (19) | 4.680 | 9.259 | 23.397 | 90.00 | 90.00 | 90.00 | -686.351 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.690 | 8.955 | 23.259 | 90.00 | 90.00 | 90.00 | -688.558 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.736 | 9.016 | 23.158 | 90.00 | 90.00 | 90.00 | -89152.318 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.698 | 9.081 | 23.535 | 90.00 | 90.00 | 90.00 | -686.220 eV | 0.47% | 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.