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) | 12.201 | 13.429 | 13.932 | 90.47 | 110.10 | 107.32 | - | - | Download CIF |
| MACE | P-1 (2) | 12.148 | 12.909 | 13.834 | 92.14 | 112.31 | 106.75 | -1311.937 eV | 1.25% | Download CIF |
| MACE-OFF | P-1 (2) | 12.231 | 13.005 | 13.285 | 89.46 | 69.12 | 69.97 | -131271.061 kJ/mol | 8.69% | Download CIF |
| UMA Best | P-1 (2) | 12.181 | 13.319 | 13.870 | 90.46 | 110.14 | 107.92 | -1307.117 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.453 | 12.620 | 13.841 | 94.53 | 112.38 | 106.51 | -1312.083 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.352 | 12.849 | 13.355 | 88.98 | 69.39 | 68.78 | -131271.062 kJ/mol | 9.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.371 | 13.019 | 13.734 | 89.61 | 69.94 | 69.80 | -1307.206 eV | 8.25% | 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.