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) | 6.210 | 6.905 | 41.084 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.619 | 6.982 | 38.388 | 90.00 | 90.00 | 90.00 | -1199.349 eV | 2.38% | Download CIF |
| MACE-OFF | P212121 (19) | 5.939 | 6.677 | 40.814 | 90.00 | 90.00 | 90.00 | -148892.002 kJ/mol | 1.39% | Download CIF |
| UMA Best | P212121 (19) | 6.201 | 6.891 | 41.043 | 90.00 | 90.00 | 90.00 | -1194.470 eV | 0.07% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.603 | 7.082 | 38.619 | 90.00 | 90.00 | 90.00 | -1199.295 eV | 2.48% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.190 | 6.413 | 40.725 | 90.00 | 90.00 | 90.00 | -148891.874 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.439 | 6.520 | 41.341 | 90.00 | 90.00 | 90.00 | -1194.345 eV | 1.65% | 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.