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 | P21/c (14) | 8.164 | 14.577 | 15.075 | 90.00 | 120.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.341 | 14.814 | 14.392 | 90.00 | 123.43 | 90.00 | -999.686 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 7.950 | 14.027 | 14.921 | 90.00 | 120.84 | 90.00 | -112131.327 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 8.148 | 14.506 | 15.017 | 90.00 | 120.96 | 90.00 | -996.155 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.265 | 14.459 | 14.607 | 90.00 | 120.56 | 90.00 | -999.301 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.993 | 14.101 | 14.642 | 90.00 | 119.27 | 90.00 | -112131.256 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.088 | 14.413 | 14.778 | 90.00 | 119.41 | 90.00 | -996.154 eV | 0.81% | 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.