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) | 7.454 | 8.070 | 12.078 | 81.45 | 74.68 | 88.06 | - | - | Download CIF |
| MACE | P-1 (2) | 7.145 | 8.162 | 12.083 | 80.32 | 75.88 | 87.51 | -446.027 eV | 1.15% | Download CIF |
| MACE-OFF | P-1 (2) | 7.388 | 7.995 | 11.897 | 80.58 | 74.85 | 87.62 | -58836.958 kJ/mol | 0.69% | Download CIF |
| UMA Best | P-1 (2) | 7.473 | 8.076 | 12.111 | 81.45 | 74.66 | 88.10 | -443.753 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.021 | 8.223 | 12.180 | 80.16 | 76.56 | 87.31 | -446.036 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.263 | 8.164 | 11.587 | 81.78 | 76.03 | 87.96 | -58836.947 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.393 | 8.433 | 11.693 | 93.70 | 105.12 | 90.79 | -443.693 eV | 5.62% | 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.