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) | 5.089 | 8.983 | 13.089 | 83.04 | 80.26 | 87.30 | - | - | Download CIF |
| MACE | P-1 (2) | 5.099 | 8.898 | 12.877 | 82.69 | 80.47 | 87.28 | -378.805 eV | 0.51% | Download CIF |
| MACE-OFF | P-1 (2) | 5.068 | 8.582 | 12.838 | 83.91 | 79.69 | 89.05 | -52339.944 kJ/mol | 1.43% | Download CIF |
| UMA Best | P-1 (2) | 5.095 | 8.989 | 13.107 | 83.09 | 80.28 | 87.31 | -378.466 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.380 | 8.406 | 12.210 | 87.37 | 80.64 | 87.86 | -378.875 eV | 3.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.102 | 8.325 | 12.838 | 96.00 | 100.97 | 90.28 | -52339.943 kJ/mol | 4.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.095 | 8.699 | 12.949 | 83.77 | 80.30 | 88.08 | -378.457 eV | 0.87% | 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.