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) | 8.824 | 9.798 | 10.364 | 95.66 | 90.17 | 92.45 | - | - | Download CIF |
| MACE Best | P-1 (2) | 8.721 | 9.450 | 10.196 | 94.92 | 91.03 | 92.42 | -595.604 eV | 1.21% | Download CIF |
| MACE-OFF | P-1 (2) | 8.652 | 9.510 | 10.245 | 84.19 | 88.91 | 85.66 | -68543.901 kJ/mol | 2.82% | Download CIF |
| UMA | P-1 (2) | 8.776 | 9.672 | 10.329 | 84.27 | 89.74 | 87.25 | -594.213 eV | 1.94% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.929 | 9.359 | 10.092 | 91.75 | 90.95 | 94.73 | -595.593 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.780 | 9.519 | 10.103 | 87.58 | 88.21 | 83.89 | -68543.792 kJ/mol | 2.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.894 | 9.673 | 10.219 | 87.89 | 89.02 | 83.72 | -594.133 eV | 2.21% | 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.