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) | 11.737 | 11.243 | 13.911 | 90.00 | 104.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.652 | 11.089 | 13.770 | 90.00 | 104.44 | 90.00 | -1324.335 eV | 0.54% | Download CIF |
| MACE-OFF | P21/c (14) | 11.532 | 11.059 | 13.669 | 90.00 | 105.23 | 90.00 | -133569.656 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 11.741 | 11.247 | 13.916 | 90.00 | 104.64 | 90.00 | -1318.435 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.625 | 10.996 | 13.883 | 90.00 | 105.11 | 90.00 | -1324.313 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.412 | 11.038 | 13.811 | 90.00 | 105.23 | 90.00 | -133569.650 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.646 | 11.266 | 14.113 | 90.00 | 105.16 | 90.00 | -1318.369 eV | 0.45% | 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.