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) | 6.881 | 12.742 | 15.288 | 84.97 | 81.16 | 80.65 | - | - | Download CIF |
| MACE | P-1 (2) | 7.080 | 12.360 | 14.232 | 89.02 | 88.22 | 88.32 | -882.974 eV | 3.87% | Download CIF |
| MACE-OFF | P-1 (2) | 6.611 | 12.725 | 15.006 | 85.05 | 82.85 | 80.56 | -101433.359 kJ/mol | 1.15% | Download CIF |
| UMA Best | P-1 (2) | 6.768 | 12.714 | 15.134 | 85.11 | 81.59 | 80.83 | -878.399 eV | 0.55% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.111 | 12.272 | 14.250 | 89.12 | 88.64 | 88.57 | -882.993 eV | 4.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.619 | 12.759 | 14.708 | 85.78 | 84.39 | 81.79 | -101433.398 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.784 | 12.789 | 14.935 | 86.00 | 83.09 | 82.19 | -878.375 eV | 1.09% | 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.