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 | P21 (4) | 8.861 | 9.866 | 12.156 | 90.00 | 108.73 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.348 | 10.007 | 12.081 | 90.00 | 107.20 | 90.00 | -702.282 eV | 1.44% | Download CIF |
| MACE-OFF | P21 (4) | 8.667 | 9.692 | 11.512 | 90.00 | 106.81 | 90.00 | -71873.229 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21 (4) | 8.837 | 9.810 | 12.091 | 90.00 | 108.54 | 90.00 | -699.834 eV | 0.24% | Download CIF |
| GAFF+MACE | P21 (4) | 8.248 | 10.244 | 11.828 | 90.00 | 105.75 | 90.00 | -702.292 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.475 | 9.967 | 11.269 | 90.00 | 104.48 | 90.00 | -71873.246 kJ/mol | 2.51% | Download CIF |
| GAFF+UMA | P21 (4) | 8.580 | 10.238 | 11.682 | 90.00 | 105.25 | 90.00 | -699.764 eV | 2.13% | 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.