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 | Pbca (61) | 7.599 | 36.010 | 10.413 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.365 | 35.775 | 10.355 | 90.00 | 90.00 | 90.00 | -1853.548 eV | 0.71% | Download CIF |
| MACE-OFF | Pbca (61) | 7.235 | 35.585 | 10.234 | 90.00 | 90.00 | 90.00 | -207653.261 kJ/mol | 1.28% | Download CIF |
| UMA Best | Pbca (61) | 7.600 | 36.024 | 10.416 | 90.00 | 90.00 | 90.00 | -1846.181 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.253 | 36.119 | 10.454 | 90.00 | 90.00 | 90.00 | -1853.488 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.116 | 36.307 | 10.163 | 90.00 | 90.00 | 90.00 | -207653.113 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.474 | 36.469 | 10.336 | 90.00 | 90.00 | 90.00 | -1845.960 eV | 0.61% | 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.