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 | P-1 (2) | 9.795 | 15.310 | 18.443 | 101.36 | 104.89 | 92.43 | - | - | Download CIF |
| MACE | P-1 (2) | 9.689 | 14.627 | 17.914 | 80.40 | 81.06 | 88.92 | -1614.557 eV | 5.87% | Download CIF |
| MACE-OFF | P-1 (2) | 9.477 | 15.036 | 18.082 | 102.79 | 103.53 | 91.37 | -174559.730 kJ/mol | 1.52% | Download CIF |
| UMA Best | P-1 (2) | 9.796 | 15.317 | 18.448 | 101.41 | 104.87 | 92.40 | -1607.820 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.966 | 14.602 | 17.348 | 78.13 | 83.49 | 85.45 | -1614.235 eV | 6.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.678 | 15.102 | 17.666 | 105.93 | 103.88 | 93.20 | -174560.221 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.938 | 15.412 | 18.142 | 105.82 | 105.55 | 92.04 | -1608.257 eV | 1.13% | 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.