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 | Pc (7) | 7.612 | 9.235 | 14.267 | 90.00 | 101.60 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 7.595 | 9.157 | 14.263 | 90.00 | 101.36 | 90.00 | -657.761 eV | 0.21% | Download CIF |
| MACE-OFF | Pc (7) | 7.518 | 9.152 | 14.126 | 90.00 | 101.07 | 90.00 | -69860.897 kJ/mol | 0.57% | Download CIF |
| UMA Best | Pc (7) | 7.613 | 9.241 | 14.273 | 90.00 | 101.61 | 90.00 | -655.396 eV | 0.02% | Download CIF |
| GAFF+MACE | Pc (7) | 7.506 | 9.143 | 14.420 | 90.00 | 101.36 | 90.00 | -657.762 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 7.344 | 9.206 | 14.153 | 90.00 | 101.10 | 90.00 | -69860.898 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | Pc (7) | 7.445 | 9.273 | 14.462 | 90.00 | 102.55 | 90.00 | -655.358 eV | 0.75% | 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.