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) | 12.321 | 14.075 | 23.143 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.283 | 13.564 | 22.398 | 90.00 | 90.00 | 90.00 | -2650.521 eV | 1.19% | Download CIF |
| MACE-OFF | Pbca (61) | 12.169 | 13.800 | 22.424 | 90.00 | 90.00 | 90.00 | -267132.893 kJ/mol | 1.05% | Download CIF |
| UMA | Pbca (61) | 12.278 | 14.002 | 22.780 | 90.00 | 90.00 | 90.00 | -2634.584 eV | 0.41% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.329 | 13.436 | 22.517 | 90.00 | 90.00 | 90.00 | -2650.693 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.074 | 13.434 | 22.417 | 90.00 | 90.00 | 90.00 | -267133.863 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 12.265 | 13.959 | 22.909 | 90.00 | 90.00 | 90.00 | -2635.035 eV | 0.38% | 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.