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) | 8.453 | 30.763 | 15.315 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.167 | 30.447 | 15.112 | 90.00 | 90.00 | 90.00 | -2807.606 eV | 0.96% | Download CIF |
| MACE-OFF | Pbca (61) | 8.225 | 30.679 | 15.264 | 90.00 | 90.00 | 90.00 | -307349.422 kJ/mol | 0.55% | Download CIF |
| UMA Best | Pbca (61) | 8.454 | 30.768 | 15.317 | 90.00 | 90.00 | 90.00 | -2796.942 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.076 | 30.364 | 15.430 | 90.00 | 90.00 | 90.00 | -2808.162 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.032 | 30.514 | 15.485 | 90.00 | 90.00 | 90.00 | -307349.339 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.382 | 30.730 | 15.572 | 90.00 | 90.00 | 90.00 | -2796.644 eV | 0.44% | 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.