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) | 7.587 | 14.316 | 8.106 | 90.00 | 119.10 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 7.873 | 14.025 | 7.938 | 90.00 | 120.19 | 90.00 | -525.109 eV | 1.41% | Download CIF |
| MACE-OFF | Pc (7) | 7.492 | 14.248 | 8.043 | 90.00 | 118.63 | 90.00 | -64046.043 kJ/mol | 0.46% | Download CIF |
| UMA Best | Pc (7) | 7.589 | 14.329 | 8.112 | 90.00 | 119.07 | 90.00 | -523.221 eV | 0.03% | Download CIF |
| GAFF+MACE | Pc (7) | 7.899 | 14.053 | 7.929 | 90.00 | 120.08 | 90.00 | -525.089 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 7.430 | 14.272 | 7.917 | 90.00 | 117.27 | 90.00 | -64046.045 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | Pc (7) | 7.541 | 14.411 | 8.043 | 90.00 | 118.26 | 90.00 | -523.218 eV | 0.42% | 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.