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) | 4.039 | 12.908 | 17.956 | 89.23 | 83.71 | 86.87 | - | - | Download CIF |
| MACE | P-1 (2) | 3.776 | 12.961 | 17.970 | 93.48 | 90.36 | 90.96 | -619.879 eV | 2.55% | Download CIF |
| MACE-OFF | P-1 (2) | 3.706 | 12.412 | 17.891 | 85.58 | 89.46 | 87.76 | -73801.411 kJ/mol | 3.03% | Download CIF |
| UMA Best | P-1 (2) | 4.026 | 12.901 | 17.892 | 89.41 | 83.92 | 86.74 | -617.081 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.787 | 12.944 | 17.841 | 94.19 | 90.30 | 91.16 | -619.908 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.784 | 12.754 | 17.428 | 89.69 | 84.37 | 86.69 | -74515.280 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.941 | 12.790 | 17.801 | 90.13 | 95.68 | 93.06 | -616.978 eV | 2.46% | 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.