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) | 14.134 | 13.959 | 9.032 | 90.00 | 104.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.847 | 13.549 | 9.245 | 90.00 | 104.19 | 90.00 | -1206.183 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 13.977 | 13.959 | 8.818 | 90.00 | 105.08 | 90.00 | -132762.563 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 14.177 | 13.934 | 9.015 | 90.00 | 104.26 | 90.00 | -1199.792 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.849 | 13.560 | 9.265 | 90.00 | 104.73 | 90.00 | -1206.188 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.802 | 14.233 | 8.727 | 90.00 | 104.98 | 90.00 | -132762.589 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.004 | 14.291 | 9.003 | 90.00 | 105.29 | 90.00 | -1199.690 eV | 0.69% | 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.