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 | Pbca (61) | 10.421 | 15.341 | 19.178 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.372 | 15.253 | 18.802 | 90.00 | 90.00 | 90.00 | -2087.952 eV | 0.50% | Download CIF |
| MACE-OFF | Pbca (61) | 10.249 | 15.150 | 18.801 | 90.00 | 90.00 | 90.00 | -229118.968 kJ/mol | 0.81% | Download CIF |
| UMA Best | Pbca (61) | 10.421 | 15.340 | 19.176 | 90.00 | 90.00 | 90.00 | -2078.247 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.187 | 15.112 | 17.467 | 90.00 | 90.00 | 90.00 | -2089.189 eV | 2.96% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.310 | 15.063 | 18.598 | 90.00 | 90.00 | 90.00 | -229118.974 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.454 | 15.262 | 19.155 | 90.00 | 90.00 | 90.00 | -2078.244 eV | 0.16% | 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.