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 | P21/c (14) | 9.201 | 10.362 | 13.781 | 90.00 | 113.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.278 | 10.663 | 13.500 | 90.00 | 112.79 | 90.00 | -766.747 eV | 2.59% | Download CIF |
| MACE-OFF | P21/c (14) | 8.996 | 9.993 | 13.376 | 90.00 | 111.79 | 90.00 | -132750.083 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21/c (14) | 9.190 | 10.442 | 13.813 | 90.00 | 113.97 | 90.00 | -761.611 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.232 | 10.707 | 13.522 | 90.00 | 112.87 | 90.00 | -766.747 eV | 2.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.983 | 10.037 | 13.277 | 90.00 | 111.07 | 90.00 | -132750.090 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.201 | 10.379 | 13.678 | 90.00 | 112.44 | 90.00 | -761.484 eV | 0.28% | 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.