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) | 5.791 | 8.246 | 8.922 | 116.82 | 104.59 | 91.60 | - | - | Download CIF |
| MACE | P-1 (2) | 5.704 | 8.299 | 8.695 | 117.77 | 103.11 | 91.30 | -261.099 eV | 1.04% | Download CIF |
| MACE-OFF | P-1 (2) | 5.754 | 8.223 | 8.873 | 63.09 | 74.74 | 89.73 | -31017.409 kJ/mol | 8.16% | Download CIF |
| UMA Best | P-1 (2) | 5.790 | 8.341 | 8.962 | 117.23 | 105.06 | 90.26 | -259.651 eV | 0.48% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.505 | 8.664 | 8.726 | 118.81 | 101.93 | 90.74 | -261.097 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.374 | 8.573 | 8.863 | 64.36 | 74.71 | 88.75 | -31017.382 kJ/mol | 9.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.562 | 8.618 | 8.964 | 63.33 | 75.31 | 89.82 | -259.639 eV | 9.32% | 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.