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) | 8.317 | 10.921 | 11.790 | 103.17 | 104.86 | 104.64 | - | - | Download CIF |
| MACE | P-1 (2) | 8.308 | 10.669 | 11.562 | 102.83 | 104.98 | 104.10 | -631.124 eV | 0.82% | Download CIF |
| MACE-OFF | P-1 (2) | 8.166 | 10.690 | 11.635 | 102.85 | 104.60 | 104.77 | -78591.691 kJ/mol | 0.94% | Download CIF |
| UMA Best | P-1 (2) | 8.311 | 10.915 | 11.782 | 103.11 | 104.85 | 104.65 | -628.624 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.712 | 9.551 | 12.471 | 112.28 | 91.93 | 94.66 | -631.377 eV | 6.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.965 | 10.388 | 12.447 | 104.11 | 105.89 | 105.14 | -78591.643 kJ/mol | 2.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.134 | 10.753 | 12.424 | 104.00 | 105.83 | 106.25 | -628.583 eV | 1.84% | 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.