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) | 7.869 | 23.086 | 17.389 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.119 | 22.442 | 17.339 | 90.00 | 90.00 | 90.00 | -2050.434 eV | 1.04% | Download CIF |
| MACE-OFF | Pbca (61) | 7.816 | 22.873 | 17.297 | 90.00 | 90.00 | 90.00 | -272342.012 kJ/mol | 0.35% | Download CIF |
| UMA Best | Pbca (61) | 7.870 | 23.090 | 17.395 | 90.00 | 90.00 | 90.00 | -2045.849 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.879 | 23.575 | 16.762 | 90.00 | 90.00 | 90.00 | -2050.714 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.537 | 23.497 | 17.006 | 90.00 | 90.00 | 90.00 | -272341.829 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.752 | 23.998 | 16.889 | 90.00 | 90.00 | 90.00 | -2045.487 eV | 1.39% | 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.