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) | 7.753 | 8.303 | 10.839 | 102.93 | 96.54 | 116.23 | - | - | Download CIF |
| MACE | P-1 (2) | 7.621 | 8.258 | 10.856 | 102.59 | 96.88 | 115.73 | -395.948 eV | 0.51% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.779 | 8.341 | 10.864 | 102.53 | 96.89 | 116.75 | -77444.045 kJ/mol | 0.29% | Download CIF |
| UMA | P-1 (2) | 7.863 | 8.387 | 10.943 | 102.29 | 96.79 | 116.65 | -394.466 eV | 0.68% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.835 | 8.169 | 10.743 | 88.71 | 85.34 | 70.77 | -395.958 eV | 8.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.970 | 8.413 | 11.222 | 82.14 | 82.56 | 69.11 | -77443.521 kJ/mol | 10.08% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.353 | 8.703 | 11.187 | 82.68 | 82.13 | 70.17 | -393.778 eV | 9.67% | 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.