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) | 17.152 | 6.324 | 15.656 | 90.00 | 119.61 | 90.00 | - | - | Download CIF |
| MACE Best | Cc (9) | 16.789 | 6.328 | 15.564 | 90.00 | 118.99 | 90.00 | -997.157 eV | 0.52% | Download CIF |
| MACE-OFF | Cc (9) | 16.926 | 6.164 | 15.648 | 90.00 | 120.70 | 90.00 | -94126.958 kJ/mol | 0.75% | Download CIF |
| UMA | Cc (9) | 17.155 | 6.312 | 16.148 | 90.00 | 121.54 | 90.00 | -991.478 eV | 0.74% | Download CIF |
| GAFF+MACE | Cc (9) | 18.003 | 5.640 | 15.461 | 90.00 | 107.37 | 90.00 | -995.790 eV | 3.97% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 19.347 | 5.332 | 14.972 | 90.00 | 109.87 | 90.00 | -94124.185 kJ/mol | 6.38% | Download CIF |
| GAFF+UMA | Cc (9) | 18.990 | 5.501 | 15.833 | 90.00 | 109.33 | 90.00 | -988.832 eV | 5.09% | 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.