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) | 8.326 | 11.029 | 21.192 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.942 | 10.574 | 20.991 | 90.00 | 90.00 | 90.00 | -1349.349 eV | 1.61% | Download CIF |
| MACE-OFF | P212121 (19) | 8.149 | 10.696 | 20.828 | 90.00 | 90.00 | 90.00 | -127532.138 kJ/mol | 1.14% | Download CIF |
| UMA Best | P212121 (19) | 8.327 | 11.028 | 21.196 | 90.00 | 90.00 | 90.00 | -1343.653 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.954 | 10.584 | 20.916 | 90.00 | 90.00 | 90.00 | -1349.322 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.184 | 10.724 | 20.694 | 90.00 | 90.00 | 90.00 | -127532.148 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.336 | 11.005 | 20.992 | 90.00 | 90.00 | 90.00 | -1343.571 eV | 0.21% | 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.