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/c (14) | 8.313 | 11.212 | 10.295 | 90.00 | 92.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.019 | 11.406 | 10.155 | 90.00 | 92.41 | 90.00 | -607.118 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 8.758 | 10.844 | 9.551 | 90.00 | 96.60 | 90.00 | -82569.900 kJ/mol | 3.00% | Download CIF |
| UMA Best | P21/c (14) | 8.341 | 11.266 | 10.352 | 90.00 | 93.10 | 90.00 | -605.727 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.528 | 11.482 | 10.665 | 90.00 | 93.98 | 90.00 | -607.194 eV | 2.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.962 | 11.009 | 9.312 | 90.00 | 96.83 | 90.00 | -82569.834 kJ/mol | 3.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.321 | 11.351 | 9.814 | 90.00 | 95.48 | 90.00 | -605.625 eV | 1.25% | 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.