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 | Pna21 (33) | 12.568 | 12.250 | 7.278 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.591 | 12.223 | 7.281 | 90.00 | 90.00 | 90.00 | -739.360 eV | 0.08% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.116 | 12.024 | 7.196 | 90.00 | 90.00 | 90.00 | -74863.268 kJ/mol | 1.09% | Download CIF |
| UMA Best | Pna21 (33) | 12.577 | 12.264 | 7.281 | 90.00 | 90.00 | 90.00 | -736.901 eV | 0.04% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.300 | 12.249 | 7.235 | 90.00 | 90.00 | 90.00 | -739.344 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.190 | 12.178 | 7.016 | 90.00 | 90.00 | 90.00 | -74862.987 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.544 | 12.233 | 7.264 | 90.00 | 90.00 | 90.00 | -736.805 eV | 0.09% | 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.