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 | Pc (7) | 7.475 | 5.616 | 12.195 | 90.00 | 125.86 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 7.539 | 5.735 | 12.479 | 90.00 | 126.65 | 90.00 | -285.344 eV | 0.96% | Download CIF |
| MACE-OFF Best | Pc (7) | 7.522 | 5.586 | 12.358 | 90.00 | 125.65 | 90.00 | -51819.532 kJ/mol | 0.44% | Download CIF |
| UMA | Pc (7) | 7.526 | 5.729 | 12.442 | 90.00 | 126.32 | 90.00 | -284.812 eV | 0.83% | Download CIF |
| GAFF+MACE | Pc (7) | 7.522 | 5.760 | 12.478 | 90.00 | 126.58 | 90.00 | -285.345 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 8.056 | 4.843 | 12.469 | 90.00 | 124.46 | 90.00 | -51819.626 kJ/mol | 4.09% | Download CIF |
| GAFF+UMA | Pc (7) | 7.476 | 5.762 | 12.425 | 90.00 | 126.00 | 90.00 | -284.814 eV | 0.76% | 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.