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) | 13.132 | 5.683 | 18.028 | 90.00 | 106.28 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 13.132 | 5.683 | 18.028 | 90.00 | 106.28 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 13.314 | 5.478 | 17.549 | 90.00 | 106.92 | 90.00 | -135470.412 kJ/mol | 1.33% | Download CIF |
| UMA | P21/c (14) | 13.292 | 5.718 | 18.097 | 90.00 | 106.41 | 90.00 | -775.443 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.132 | 5.683 | 18.028 | 90.00 | 106.28 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.457 | 5.539 | 17.377 | 90.00 | 107.33 | 90.00 | -135470.357 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.398 | 5.796 | 17.848 | 90.00 | 107.11 | 90.00 | -775.365 eV | 0.91% | 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.