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 | P212121 (19) | 8.379 | 13.183 | 16.294 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.358 | 13.186 | 16.281 | 90.00 | 90.00 | 90.00 | -1216.675 eV | 0.06% | Download CIF |
| MACE-OFF | P212121 (19) | 8.240 | 12.983 | 16.052 | 90.00 | 90.00 | 90.00 | -134508.647 kJ/mol | 0.78% | Download CIF |
| UMA Best | P212121 (19) | 8.382 | 13.189 | 16.299 | 90.00 | 90.00 | 90.00 | -1213.174 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.879 | 13.182 | 16.713 | 90.00 | 90.00 | 90.00 | -1216.111 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.088 | 13.264 | 16.376 | 90.00 | 90.00 | 90.00 | -134508.255 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.161 | 13.352 | 16.709 | 90.00 | 90.00 | 90.00 | -1212.860 eV | 1.07% | 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.