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) | 5.433 | 6.558 | 13.832 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.943 | 5.566 | 17.733 | 90.00 | 90.00 | 90.00 | -329.224 eV | 8.73% | Download CIF |
| MACE-OFF | P212121 (19) | 5.061 | 6.054 | 15.454 | 90.00 | 90.00 | 90.00 | -48354.461 kJ/mol | 4.38% | Download CIF |
| UMA Best | P212121 (19) | 5.432 | 6.676 | 14.314 | 90.00 | 90.00 | 90.00 | -323.523 eV | 0.89% | Download CIF |
| GAFF+MACE | P212121 (19) | 3.792 | 5.859 | 22.721 | 90.00 | 90.00 | 90.00 | -328.599 eV | 17.52% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.134 | 4.860 | 22.844 | 90.00 | 90.00 | 90.00 | -48353.986 kJ/mol | 19.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.566 | 4.867 | 22.864 | 90.00 | 90.00 | 90.00 | -323.144 eV | 17.84% | 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.