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) | 17.359 | 12.799 | 9.621 | 90.00 | 94.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.013 | 12.231 | 9.522 | 90.00 | 93.68 | 90.00 | -1451.862 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 17.025 | 12.788 | 9.052 | 90.00 | 94.59 | 90.00 | -170340.087 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 17.334 | 12.827 | 9.501 | 90.00 | 94.12 | 90.00 | -1444.806 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.049 | 12.227 | 9.491 | 90.00 | 94.45 | 90.00 | -1451.878 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.116 | 12.789 | 9.019 | 90.00 | 95.05 | 90.00 | -170340.032 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.327 | 12.872 | 9.278 | 90.00 | 94.90 | 90.00 | -1444.642 eV | 0.78% | 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.