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 | Cc (9) | 11.264 | 31.232 | 9.776 | 90.00 | 117.72 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.944 | 30.541 | 9.858 | 90.00 | 116.78 | 90.00 | -1870.509 eV | 1.07% | Download CIF |
| MACE-OFF | Cc (9) | 11.140 | 31.002 | 9.512 | 90.00 | 118.10 | 90.00 | -187838.308 kJ/mol | 0.79% | Download CIF |
| UMA Best | Cc (9) | 11.270 | 31.244 | 9.779 | 90.00 | 117.75 | 90.00 | -1869.870 eV | 0.02% | Download CIF |
| GAFF+MACE | Cc (9) | 10.924 | 30.514 | 9.805 | 90.00 | 116.31 | 90.00 | -1870.533 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.184 | 30.999 | 9.440 | 90.00 | 117.68 | 90.00 | -187838.278 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | Cc (9) | 11.397 | 31.246 | 9.658 | 90.00 | 117.72 | 90.00 | -1869.842 eV | 0.41% | 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.