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) | 9.277 | 9.847 | 10.370 | 62.21 | 65.64 | 65.21 | - | - | Download CIF |
| MACE | P-1 (2) | 9.058 | 9.791 | 10.300 | 62.88 | 65.05 | 65.92 | -487.960 eV | 0.78% | Download CIF |
| MACE-OFF | P-1 (2) | 9.215 | 9.801 | 10.290 | 62.33 | 65.76 | 65.26 | -58097.426 kJ/mol | 0.34% | Download CIF |
| UMA Best | P-1 (2) | 9.294 | 9.871 | 10.382 | 62.25 | 65.65 | 65.24 | -485.557 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.880 | 9.858 | 10.176 | 63.75 | 65.29 | 68.14 | -487.972 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.111 | 9.718 | 10.044 | 66.55 | 65.69 | 67.46 | -58097.351 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.384 | 9.862 | 10.367 | 65.98 | 65.58 | 66.99 | -485.474 eV | 0.74% | 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.