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 | P212121 (19) | 7.050 | 10.671 | 16.655 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 7.050 | 10.671 | 16.655 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 6.837 | 10.245 | 16.295 | 90.00 | 90.00 | 90.00 | -79433.306 kJ/mol | 1.53% | Download CIF |
| UMA | P212121 (19) | 6.921 | 10.490 | 16.511 | 90.00 | 90.00 | 90.00 | -852.458 eV | 0.73% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.050 | 10.671 | 16.655 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.810 | 10.514 | 15.978 | 90.00 | 90.00 | 90.00 | -79433.189 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.928 | 10.720 | 16.118 | 90.00 | 90.00 | 90.00 | -852.251 eV | 0.91% | 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.