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) | 9.180 | 19.685 | 21.528 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.319 | 21.176 | 19.310 | 90.00 | 90.00 | 90.00 | -2699.698 eV | 3.23% | Download CIF |
| MACE-OFF Best | Pbca (61) | 8.941 | 20.347 | 20.315 | 90.00 | 90.00 | 90.00 | -306842.901 kJ/mol | 1.93% | Download CIF |
| UMA | Pbca (61) | 9.210 | 20.983 | 19.815 | 90.00 | 90.00 | 90.00 | -2691.038 eV | 2.48% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.265 | 21.478 | 19.479 | 90.00 | 90.00 | 90.00 | -2699.911 eV | 3.26% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.843 | 21.573 | 19.499 | 90.00 | 90.00 | 90.00 | -306843.447 kJ/mol | 3.78% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.216 | 21.428 | 19.700 | 90.00 | 90.00 | 90.00 | -2690.667 eV | 2.96% | 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.