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) | 6.015 | 7.313 | 31.207 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.942 | 7.227 | 30.953 | 90.00 | 90.00 | 90.00 | -938.832 eV | 0.53% | Download CIF |
| MACE-OFF | P212121 (19) | 6.036 | 7.162 | 30.907 | 90.00 | 90.00 | 90.00 | -106127.893 kJ/mol | 0.56% | Download CIF |
| UMA Best | P212121 (19) | 6.018 | 7.315 | 31.219 | 90.00 | 90.00 | 90.00 | -936.733 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.057 | 7.161 | 30.358 | 90.00 | 90.00 | 90.00 | -938.683 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.300 | 7.075 | 29.854 | 90.00 | 90.00 | 90.00 | -106127.114 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.286 | 7.296 | 29.949 | 90.00 | 90.00 | 90.00 | -935.827 eV | 1.46% | 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.