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) | 8.542 | 7.163 | 11.439 | 90.00 | 125.19 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 8.434 | 7.074 | 11.327 | 90.00 | 125.28 | 90.00 | -342.164 eV | 0.59% | Download CIF |
| MACE-OFF | Pc (7) | 8.506 | 7.101 | 11.361 | 90.00 | 125.23 | 90.00 | -69401.334 kJ/mol | 0.33% | Download CIF |
| UMA | Pc (7) | 8.637 | 7.242 | 11.550 | 90.00 | 125.17 | 90.00 | -340.020 eV | 0.53% | Download CIF |
| GAFF+MACE Best | Pc (7) | 8.542 | 7.163 | 11.439 | 90.00 | 125.19 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 8.424 | 7.203 | 11.314 | 90.00 | 124.94 | 90.00 | -69401.289 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | Pc (7) | 7.932 | 8.037 | 11.882 | 90.00 | 125.69 | 90.00 | -339.598 eV | 3.91% | 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.