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) | 4.874 | 11.002 | 12.335 | 76.14 | 82.27 | 86.99 | - | - | Download CIF |
| MACE | P-1 (2) | 4.630 | 11.112 | 11.982 | 76.18 | 81.73 | 84.69 | -434.756 eV | 1.74% | Download CIF |
| MACE-OFF | P-1 (2) | 4.883 | 10.704 | 11.858 | 75.88 | 80.74 | 87.89 | -46695.970 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 4.863 | 10.994 | 12.321 | 76.13 | 82.31 | 87.19 | -433.220 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.731 | 11.113 | 11.842 | 77.42 | 83.12 | 85.46 | -434.661 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.855 | 10.796 | 11.754 | 76.71 | 82.03 | 88.44 | -46695.962 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.854 | 10.909 | 12.088 | 77.42 | 83.61 | 89.62 | -433.213 eV | 1.03% | 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.