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) | 6.155 | 9.234 | 14.714 | 86.80 | 83.67 | 89.08 | - | - | Download CIF |
| MACE | P-1 (2) | 6.034 | 9.056 | 14.409 | 87.82 | 83.64 | 89.23 | -564.082 eV | 1.11% | Download CIF |
| MACE-OFF | P-1 (2) | 6.010 | 8.827 | 14.497 | 91.39 | 95.48 | 91.24 | -61506.084 kJ/mol | 3.09% | Download CIF |
| UMA Best | P-1 (2) | 6.137 | 9.202 | 14.674 | 86.78 | 83.80 | 89.16 | -561.450 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.099 | 8.708 | 14.551 | 89.43 | 81.82 | 89.60 | -564.121 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.073 | 8.660 | 14.503 | 91.47 | 96.59 | 92.03 | -61506.084 kJ/mol | 3.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.216 | 8.877 | 14.898 | 94.15 | 96.56 | 90.57 | -561.291 eV | 3.03% | 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.