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) | 7.824 | 13.359 | 20.545 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.365 | 13.283 | 20.174 | 90.00 | 90.00 | 90.00 | -1331.723 eV | 1.37% | Download CIF |
| MACE-OFF | P212121 (19) | 7.588 | 13.209 | 20.260 | 90.00 | 90.00 | 90.00 | -157912.445 kJ/mol | 0.92% | Download CIF |
| UMA Best | P212121 (19) | 7.822 | 13.361 | 20.554 | 90.00 | 90.00 | 90.00 | -1325.176 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.450 | 13.281 | 20.089 | 90.00 | 90.00 | 90.00 | -1331.702 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.477 | 13.138 | 20.350 | 90.00 | 90.00 | 90.00 | -157912.564 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.595 | 13.305 | 20.600 | 90.00 | 90.00 | 90.00 | -1325.084 eV | 0.60% | 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.