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) | 8.139 | 18.778 | 10.930 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.189 | 17.907 | 11.088 | 90.00 | 90.00 | 90.00 | -1041.247 eV | 1.12% | Download CIF |
| MACE-OFF | Pbca (61) | 8.015 | 18.892 | 10.588 | 90.00 | 90.00 | 90.00 | -171904.989 kJ/mol | 0.88% | Download CIF |
| UMA Best | Pbca (61) | 8.268 | 18.932 | 11.128 | 90.00 | 90.00 | 90.00 | -1040.723 eV | 0.70% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.012 | 17.010 | 11.488 | 90.00 | 90.00 | 90.00 | -1041.587 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.955 | 18.838 | 10.655 | 90.00 | 90.00 | 90.00 | -171904.976 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.204 | 18.705 | 11.310 | 90.00 | 90.00 | 90.00 | -1040.550 eV | 0.78% | 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.