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) | 8.326 | 12.235 | 36.476 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.120 | 12.135 | 36.013 | 90.00 | 90.00 | 90.00 | -2540.506 eV | 0.76% | Download CIF |
| MACE-OFF | Pbca (61) | 8.045 | 11.758 | 35.650 | 90.00 | 90.00 | 90.00 | -247038.878 kJ/mol | 1.59% | Download CIF |
| UMA Best | Pbca (61) | 8.298 | 12.141 | 36.562 | 90.00 | 90.00 | 90.00 | -2528.420 eV | 0.22% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.077 | 12.169 | 36.199 | 90.00 | 90.00 | 90.00 | -2540.541 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.033 | 11.712 | 35.947 | 90.00 | 90.00 | 90.00 | -247038.867 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.314 | 12.107 | 36.014 | 90.00 | 90.00 | 90.00 | -2528.360 eV | 0.41% | 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.