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) | 8.321 | 10.387 | 20.718 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.243 | 9.866 | 21.379 | 90.00 | 90.00 | 90.00 | -1232.439 eV | 1.52% | Download CIF |
| MACE-OFF | P212121 (19) | 8.181 | 10.173 | 20.534 | 90.00 | 90.00 | 90.00 | -131446.387 kJ/mol | 0.77% | Download CIF |
| UMA Best | P212121 (19) | 8.323 | 10.390 | 20.728 | 90.00 | 90.00 | 90.00 | -1224.873 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.308 | 9.931 | 21.103 | 90.00 | 90.00 | 90.00 | -1232.216 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.255 | 10.235 | 20.617 | 90.00 | 90.00 | 90.00 | -131446.284 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.359 | 10.347 | 20.710 | 90.00 | 90.00 | 90.00 | -1224.747 eV | 0.15% | 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.