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) | 9.355 | 10.725 | 12.045 | 94.71 | 104.73 | 96.39 | - | - | Download CIF |
| MACE | P-1 (2) | 9.341 | 10.070 | 12.508 | 94.55 | 105.04 | 98.75 | -761.082 eV | 1.95% | Download CIF |
| MACE-OFF | P-1 (2) | 9.027 | 10.359 | 11.746 | 94.70 | 103.69 | 95.47 | -76288.463 kJ/mol | 1.75% | Download CIF |
| UMA Best | P-1 (2) | 9.286 | 10.656 | 11.979 | 94.58 | 104.63 | 96.39 | -757.847 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.386 | 10.203 | 11.962 | 76.69 | 88.79 | 76.77 | -760.923 eV | 5.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.094 | 10.069 | 11.796 | 76.97 | 88.19 | 75.76 | -76288.129 kJ/mol | 6.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.307 | 10.286 | 11.937 | 76.42 | 88.32 | 76.21 | -757.633 eV | 6.00% | 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.