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) | 11.855 | 12.384 | 14.791 | 111.95 | 99.56 | 109.63 | - | - | Download CIF |
| MACE | P-1 (2) | 11.684 | 12.370 | 14.499 | 101.01 | 110.84 | 110.03 | -1197.837 eV | 2.68% | Download CIF |
| MACE-OFF | P-1 (2) | 11.601 | 12.097 | 14.381 | 100.74 | 109.52 | 111.34 | -126705.101 kJ/mol | 3.32% | Download CIF |
| UMA | P-1 (2) | 11.796 | 12.343 | 14.742 | 101.03 | 110.63 | 109.77 | -1195.615 eV | 2.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.358 | 12.803 | 14.439 | 102.14 | 109.77 | 110.72 | -1197.912 eV | 3.61% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.696 | 11.892 | 14.239 | 109.58 | 99.88 | 111.07 | -126705.081 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 11.828 | 12.120 | 14.651 | 109.69 | 100.42 | 110.17 | -1195.416 eV | 0.89% | 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.