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) | 8.185 | 12.906 | 11.480 | 90.00 | 122.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.264 | 12.712 | 11.334 | 90.00 | 122.24 | 90.00 | -692.128 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 7.752 | 12.209 | 11.432 | 90.00 | 121.43 | 90.00 | -70232.103 kJ/mol | 1.97% | Download CIF |
| UMA Best | P21/c (14) | 8.186 | 12.915 | 11.491 | 90.00 | 122.75 | 90.00 | -690.274 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.581 | 13.071 | 9.336 | 90.00 | 102.72 | 90.00 | -691.692 eV | 5.98% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.959 | 12.832 | 9.533 | 90.00 | 99.68 | 90.00 | -70231.802 kJ/mol | 5.52% | Download CIF |
| GAFF+UMA | P21 (4) | 8.436 | 12.985 | 9.602 | 90.00 | 100.79 | 90.00 | -690.158 eV | 5.37% | 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.