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 | P21/c (14) | 6.944 | 7.294 | 22.471 | 90.00 | 104.68 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.944 | 7.294 | 22.471 | 90.00 | 104.68 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.417 | 7.123 | 22.846 | 90.00 | 106.67 | 90.00 | -142272.400 kJ/mol | 1.99% | Download CIF |
| UMA | P21/c (14) | 7.098 | 7.498 | 23.089 | 90.00 | 104.58 | 90.00 | -656.387 eV | 1.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.944 | 7.294 | 22.471 | 90.00 | 104.68 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.481 | 6.682 | 23.416 | 90.00 | 106.11 | 90.00 | -142272.244 kJ/mol | 3.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.134 | 7.271 | 24.039 | 90.00 | 105.04 | 90.00 | -656.309 eV | 1.70% | 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.