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) | 9.028 | 9.876 | 10.328 | 97.32 | 107.72 | 105.09 | - | - | Download CIF |
| MACE | P-1 (2) | 8.416 | 10.281 | 10.553 | 97.62 | 105.32 | 104.76 | -573.173 eV | 2.46% | Download CIF |
| MACE-OFF | P-1 (2) | 8.690 | 9.283 | 10.027 | 99.41 | 106.42 | 104.16 | -53431.742 kJ/mol | 2.51% | Download CIF |
| UMA Best | P-1 (2) | 8.906 | 9.600 | 10.296 | 98.57 | 107.15 | 104.57 | -571.787 eV | 0.96% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.195 | 10.606 | 10.693 | 98.50 | 105.31 | 103.51 | -573.224 eV | 3.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.559 | 9.332 | 10.034 | 96.15 | 105.50 | 106.40 | -53431.685 kJ/mol | 2.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.851 | 9.587 | 10.282 | 98.88 | 106.98 | 104.66 | -571.789 eV | 1.14% | 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.