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 | P-1 (2) | 5.218 | 10.722 | 17.295 | 82.20 | 81.57 | 89.06 | - | - | Download CIF |
| MACE Best | P-1 (2) | 5.218 | 10.722 | 17.295 | 82.20 | 81.57 | 89.06 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 5.093 | 10.447 | 16.906 | 82.76 | 81.96 | 89.02 | -70592.892 kJ/mol | 1.29% | Download CIF |
| UMA | P-1 (2) | 5.219 | 10.728 | 17.302 | 82.20 | 81.61 | 89.06 | -663.900 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.218 | 10.722 | 17.295 | 82.20 | 81.57 | 89.06 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.134 | 10.252 | 16.970 | 83.59 | 82.00 | 88.68 | -70592.821 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.306 | 10.441 | 17.279 | 96.48 | 98.22 | 91.24 | -663.797 eV | 3.80% | 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.