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) | 7.240 | 8.937 | 27.838 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.971 | 8.822 | 27.871 | 90.00 | 90.00 | 90.00 | -1172.980 eV | 0.85% | Download CIF |
| MACE-OFF | P212121 (19) | 6.866 | 8.844 | 27.411 | 90.00 | 90.00 | 90.00 | -137105.666 kJ/mol | 1.29% | Download CIF |
| UMA Best | P212121 (19) | 7.241 | 8.941 | 27.846 | 90.00 | 90.00 | 90.00 | -1168.898 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.127 | 8.717 | 27.772 | 90.00 | 90.00 | 90.00 | -1172.960 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.036 | 8.853 | 26.672 | 90.00 | 90.00 | 90.00 | -137105.270 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.227 | 9.007 | 26.894 | 90.00 | 90.00 | 90.00 | -1168.717 eV | 0.73% | 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.