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) | 8.250 | 10.460 | 13.930 | 77.91 | 76.47 | 85.92 | - | - | Download CIF |
| MACE | P-1 (2) | 8.257 | 10.093 | 13.555 | 77.97 | 77.07 | 87.55 | -747.513 eV | 1.26% | Download CIF |
| MACE-OFF | P-1 (2) | 8.029 | 10.354 | 13.408 | 77.17 | 76.28 | 86.34 | -85290.725 kJ/mol | 1.37% | Download CIF |
| UMA Best | P-1 (2) | 8.206 | 10.402 | 13.770 | 77.81 | 76.62 | 85.79 | -743.164 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.863 | 10.663 | 14.346 | 72.13 | 80.54 | 86.61 | -747.684 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.650 | 10.551 | 14.021 | 75.13 | 81.17 | 86.55 | -85290.593 kJ/mol | 2.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.710 | 10.888 | 14.365 | 75.50 | 79.53 | 85.65 | -742.915 eV | 2.82% | 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.