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) | 7.329 | 10.781 | 10.098 | 90.00 | 110.89 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 7.306 | 10.783 | 10.048 | 90.00 | 112.02 | 90.00 | -503.202 eV | 0.24% | Download CIF |
| MACE-OFF | Pc (7) | 7.251 | 10.598 | 10.104 | 90.00 | 110.60 | 90.00 | -63061.053 kJ/mol | 0.49% | Download CIF |
| UMA Best | Pc (7) | 7.329 | 10.790 | 10.105 | 90.00 | 110.86 | 90.00 | -501.617 eV | 0.03% | Download CIF |
| GAFF+MACE | Pc (7) | 7.300 | 10.861 | 10.136 | 90.00 | 114.17 | 90.00 | -503.222 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 7.138 | 10.606 | 10.058 | 90.00 | 107.68 | 90.00 | -63061.026 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Pc (7) | 7.269 | 10.789 | 10.005 | 90.00 | 106.70 | 90.00 | -501.535 eV | 0.69% | 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.