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) | 5.149 | 6.130 | 21.431 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.154 | 6.027 | 20.872 | 90.00 | 90.00 | 90.00 | -440.311 eV | 0.73% | Download CIF |
| MACE-OFF | P212121 (19) | 5.289 | 5.906 | 20.028 | 90.00 | 90.00 | 90.00 | -61789.639 kJ/mol | 2.15% | Download CIF |
| UMA Best | P212121 (19) | 5.126 | 6.121 | 21.320 | 90.00 | 90.00 | 90.00 | -439.482 eV | 0.19% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.248 | 5.941 | 20.768 | 90.00 | 90.00 | 90.00 | -440.325 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.231 | 5.952 | 20.146 | 90.00 | 90.00 | 90.00 | -61789.626 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.919 | 6.257 | 21.771 | 90.00 | 90.00 | 90.00 | -439.383 eV | 1.35% | 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.