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) | 8.250 | 17.505 | 11.915 | 90.00 | 115.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.994 | 17.283 | 11.665 | 90.00 | 114.33 | 90.00 | -1064.477 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 7.959 | 17.002 | 11.531 | 90.00 | 114.96 | 90.00 | -112395.792 kJ/mol | 1.68% | Download CIF |
| UMA Best | P21/c (14) | 8.175 | 17.496 | 11.763 | 90.00 | 115.95 | 90.00 | -1059.706 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.980 | 17.279 | 11.427 | 90.00 | 113.38 | 90.00 | -1064.483 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.981 | 16.950 | 11.470 | 90.00 | 114.70 | 90.00 | -112395.801 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.244 | 17.396 | 11.546 | 90.00 | 115.34 | 90.00 | -1059.629 eV | 0.67% | 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.