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) | 6.803 | 9.867 | 16.005 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.735 | 9.448 | 13.967 | 90.00 | 90.00 | 90.00 | -730.633 eV | 5.11% | Download CIF |
| MACE-OFF | P212121 (19) | 6.617 | 9.727 | 16.101 | 90.00 | 90.00 | 90.00 | -97320.310 kJ/mol | 0.79% | Download CIF |
| UMA Best | P212121 (19) | 6.800 | 9.874 | 16.013 | 90.00 | 90.00 | 90.00 | -725.229 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.093 | 10.365 | 14.528 | 90.00 | 90.00 | 90.00 | -729.903 eV | 3.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.553 | 11.148 | 14.198 | 90.00 | 90.00 | 90.00 | -97320.088 kJ/mol | 4.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.629 | 10.396 | 15.572 | 90.00 | 90.00 | 90.00 | -725.171 eV | 1.77% | 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.