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) | 9.285 | 40.516 | 10.067 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.706 | 41.134 | 10.363 | 90.00 | 90.00 | 90.00 | -2473.182 eV | 1.78% | Download CIF |
| MACE-OFF | Pbca (61) | 9.118 | 40.587 | 9.900 | 90.00 | 90.00 | 90.00 | -327631.715 kJ/mol | 0.60% | Download CIF |
| UMA Best | Pbca (61) | 9.306 | 40.726 | 10.088 | 90.00 | 90.00 | 90.00 | -2463.670 eV | 0.16% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.699 | 40.737 | 10.386 | 90.00 | 90.00 | 90.00 | -2472.310 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.107 | 10.429 | 41.942 | 90.00 | 90.00 | 90.00 | -327632.914 kJ/mol | 67.26% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.585 | 10.522 | 41.861 | 90.00 | 90.00 | 90.00 | -2463.556 eV | 66.23% | 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.