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 | Pccn (56) | 16.041 | 25.526 | 7.340 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 15.996 | 25.435 | 7.314 | 90.00 | 90.00 | 90.00 | -1943.224 eV | 0.17% | Download CIF |
| MACE-OFF | Pccn (56) | 15.707 | 24.960 | 6.994 | 90.00 | 90.00 | 90.00 | -222322.694 kJ/mol | 1.50% | Download CIF |
| UMA Best | Pccn (56) | 16.045 | 25.532 | 7.342 | 90.00 | 90.00 | 90.00 | -1933.291 eV | 0.01% | Download CIF |
| GAFF+MACE | Pccn (56) | 15.975 | 24.803 | 7.312 | 90.00 | 90.00 | 90.00 | -1943.014 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 15.701 | 24.742 | 7.128 | 90.00 | 90.00 | 90.00 | -222322.577 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | Pccn (56) | 16.023 | 25.198 | 7.312 | 90.00 | 90.00 | 90.00 | -1933.172 eV | 0.30% | 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.