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) | 13.204 | 9.770 | 16.496 | 90.00 | 107.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.103 | 9.605 | 16.300 | 90.00 | 108.38 | 90.00 | -1376.129 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 13.091 | 9.534 | 16.176 | 90.00 | 107.59 | 90.00 | -147542.904 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 13.224 | 9.758 | 16.241 | 90.00 | 107.82 | 90.00 | -1369.791 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.190 | 9.480 | 16.216 | 90.00 | 108.73 | 90.00 | -1376.140 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.069 | 9.443 | 16.286 | 90.00 | 107.68 | 90.00 | -147542.913 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.132 | 9.601 | 16.464 | 90.00 | 107.91 | 90.00 | -1369.734 eV | 0.42% | 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.