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) | 9.561 | 10.159 | 18.297 | 86.93 | 89.08 | 81.93 | - | - | Download CIF |
| MACE | P-1 (2) | 9.511 | 10.027 | 17.230 | 90.31 | 90.14 | 99.19 | -1195.226 eV | 3.28% | Download CIF |
| MACE-OFF | P-1 (2) | 9.305 | 9.647 | 17.751 | 88.37 | 89.46 | 81.52 | -108879.557 kJ/mol | 1.99% | Download CIF |
| UMA Best | P-1 (2) | 9.451 | 10.073 | 18.118 | 87.38 | 89.11 | 81.88 | -1191.404 eV | 0.54% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.497 | 10.029 | 17.312 | 89.29 | 89.83 | 81.12 | -1195.190 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.306 | 9.793 | 17.763 | 88.57 | 89.12 | 81.88 | -108879.470 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.413 | 10.051 | 18.075 | 87.52 | 89.04 | 81.97 | -1191.385 eV | 0.70% | 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.