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) | 17.595 | 7.822 | 23.661 | 90.00 | 120.96 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 17.595 | 7.822 | 23.661 | 90.00 | 120.96 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 16.346 | 6.759 | 22.447 | 90.00 | 123.55 | 90.00 | -177345.950 kJ/mol | 4.54% | Download CIF |
| UMA | P21/c (14) | 17.594 | 7.821 | 23.653 | 90.00 | 120.95 | 90.00 | -1830.467 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.628 | 7.613 | 23.081 | 90.00 | 122.46 | 90.00 | -1834.328 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.398 | 7.605 | 23.369 | 90.00 | 121.30 | 90.00 | -179746.839 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.450 | 7.824 | 23.456 | 90.00 | 121.17 | 90.00 | -1830.470 eV | 0.30% | 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.