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) | 8.668 | 16.822 | 11.975 | 90.00 | 120.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.691 | 17.142 | 11.374 | 90.00 | 121.38 | 90.00 | -1054.353 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 8.511 | 16.313 | 11.929 | 90.00 | 120.57 | 90.00 | -105669.566 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 8.651 | 16.770 | 11.990 | 90.00 | 120.47 | 90.00 | -1052.779 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.649 | 16.476 | 11.941 | 90.00 | 120.85 | 90.00 | -1054.055 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.493 | 16.297 | 11.977 | 90.00 | 119.80 | 90.00 | -105669.413 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.696 | 16.638 | 12.041 | 90.00 | 120.31 | 90.00 | -1052.670 eV | 0.35% | 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.