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) | 13.337 | 13.157 | 10.000 | 90.00 | 107.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.131 | 12.906 | 10.034 | 90.00 | 107.62 | 90.00 | -1163.099 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 12.704 | 13.035 | 9.720 | 90.00 | 104.88 | 90.00 | -122552.555 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21/c (14) | 13.200 | 13.118 | 9.940 | 90.00 | 106.96 | 90.00 | -1157.673 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.351 | 13.038 | 10.222 | 90.00 | 111.37 | 90.00 | -1163.042 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.650 | 13.197 | 9.676 | 90.00 | 106.34 | 90.00 | -122552.583 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.664 | 13.536 | 9.797 | 90.00 | 110.75 | 90.00 | -1157.164 eV | 1.54% | 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.