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) | 14.761 | 31.143 | 7.206 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 14.614 | 30.466 | 7.337 | 90.00 | 90.00 | 90.00 | -2247.423 eV | 0.83% | Download CIF |
| MACE-OFF | Pccn (56) | 14.470 | 30.274 | 7.120 | 90.00 | 90.00 | 90.00 | -265604.167 kJ/mol | 0.99% | Download CIF |
| UMA Best | Pccn (56) | 14.715 | 30.813 | 7.200 | 90.00 | 90.00 | 90.00 | -2236.749 eV | 0.24% | Download CIF |
| GAFF+MACE | Pccn (56) | 14.353 | 30.144 | 7.462 | 90.00 | 90.00 | 90.00 | -2247.842 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 14.355 | 30.151 | 7.215 | 90.00 | 90.00 | 90.00 | -265604.022 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | Pccn (56) | 14.539 | 30.526 | 7.244 | 90.00 | 90.00 | 90.00 | -2236.616 eV | 0.67% | 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.