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) | 5.773 | 11.948 | 12.772 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.899 | 12.612 | 12.805 | 90.00 | 90.00 | 90.00 | -545.414 eV | 1.33% | Download CIF |
| MACE-OFF | P212121 (19) | 6.209 | 11.335 | 12.470 | 90.00 | 90.00 | 90.00 | -108978.281 kJ/mol | 2.51% | Download CIF |
| UMA Best | P212121 (19) | 5.859 | 12.133 | 13.011 | 90.00 | 90.00 | 90.00 | -545.702 eV | 0.82% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.792 | 12.149 | 13.455 | 90.00 | 90.00 | 90.00 | -545.455 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.160 | 11.161 | 12.568 | 90.00 | 90.00 | 90.00 | -108978.289 kJ/mol | 2.48% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.035 | 11.556 | 13.293 | 90.00 | 90.00 | 90.00 | -545.695 eV | 1.98% | 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.