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 | Fdd2 (43) | 14.828 | 16.440 | 12.045 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Fdd2 (43) | 14.828 | 16.440 | 12.045 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Fdd2 (43) | 15.256 | 16.347 | 11.394 | 90.00 | 90.00 | 90.00 | -396012.049 kJ/mol | 1.48% | Download CIF |
| UMA | Fdd2 (43) | 15.041 | 16.629 | 12.228 | 90.00 | 90.00 | 90.00 | -1779.066 eV | 0.68% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 14.828 | 16.440 | 12.045 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 12.027 | 14.262 | 10.072 | 90.00 | 126.66 | 90.00 | -198005.918 kJ/mol | 11.48% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 14.962 | 16.708 | 12.265 | 90.00 | 90.00 | 90.00 | -889.525 eV | 0.73% | 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.