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) | 9.336 | 10.833 | 25.410 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.166 | 10.222 | 25.189 | 90.00 | 90.00 | 90.00 | -1683.274 eV | 1.39% | Download CIF |
| MACE-OFF | P212121 (19) | 9.021 | 10.526 | 24.666 | 90.00 | 90.00 | 90.00 | -183318.972 kJ/mol | 1.52% | Download CIF |
| UMA Best | P212121 (19) | 9.260 | 10.794 | 25.391 | 90.00 | 90.00 | 90.00 | -1676.908 eV | 0.21% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.128 | 10.291 | 25.459 | 90.00 | 90.00 | 90.00 | -1683.282 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.986 | 10.504 | 25.004 | 90.00 | 90.00 | 90.00 | -183318.844 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.234 | 10.771 | 25.465 | 90.00 | 90.00 | 90.00 | -1676.804 eV | 0.31% | 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.