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) | 8.003 | 11.806 | 14.429 | 90.74 | 103.56 | 90.20 | - | - | Download CIF |
| MACE | P-1 (2) | 8.374 | 11.863 | 14.023 | 89.90 | 77.27 | 89.80 | -819.763 eV | 3.87% | Download CIF |
| MACE-OFF Best | P-1 (2) | 8.042 | 11.693 | 14.218 | 91.21 | 103.63 | 90.06 | -146811.379 kJ/mol | 0.55% | Download CIF |
| UMA | P-1 (2) | 8.129 | 11.893 | 14.670 | 90.69 | 103.24 | 90.12 | -816.044 eV | 0.71% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.195 | 11.758 | 14.382 | 89.74 | 74.66 | 89.07 | -818.531 eV | 3.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.953 | 11.223 | 14.619 | 90.19 | 102.91 | 90.33 | -146810.784 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.148 | 11.686 | 14.864 | 89.86 | 79.47 | 88.93 | -815.678 eV | 3.40% | 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.