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) | 14.269 | 11.125 | 25.270 | 90.00 | 90.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.328 | 10.893 | 24.464 | 90.00 | 90.17 | 90.00 | -2649.792 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 14.164 | 10.934 | 25.045 | 90.00 | 90.16 | 90.00 | -287491.038 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 14.256 | 11.089 | 25.259 | 90.00 | 90.09 | 90.00 | -2637.732 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.326 | 10.878 | 24.518 | 90.00 | 90.34 | 90.00 | -2649.780 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.290 | 10.828 | 24.674 | 90.00 | 90.23 | 90.00 | -287490.976 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.397 | 10.985 | 24.901 | 90.00 | 90.21 | 90.00 | -2637.482 eV | 0.61% | 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.