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) | 14.405 | 7.212 | 12.271 | 90.00 | 94.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.076 | 6.766 | 11.968 | 90.00 | 91.08 | 90.00 | -823.528 eV | 2.15% | Download CIF |
| MACE-OFF | P21/c (14) | 14.044 | 7.197 | 12.075 | 90.00 | 98.41 | 90.00 | -117573.130 kJ/mol | 1.07% | Download CIF |
| UMA | P21/c (14) | 14.378 | 7.105 | 12.249 | 90.00 | 90.59 | 90.00 | -813.845 eV | 0.68% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.060 | 6.792 | 11.946 | 90.00 | 90.27 | 90.00 | -823.465 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.047 | 7.172 | 12.291 | 90.00 | 91.41 | 90.00 | -117572.920 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 14.243 | 7.153 | 12.250 | 90.00 | 91.40 | 90.00 | -813.799 eV | 0.65% | 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.