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) | 7.096 | 8.550 | 28.101 | 90.00 | 90.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.869 | 8.484 | 29.447 | 90.00 | 93.82 | 90.00 | -1028.664 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 7.065 | 8.418 | 27.989 | 90.00 | 91.49 | 90.00 | -160469.136 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 7.099 | 8.551 | 28.116 | 90.00 | 90.88 | 90.00 | -1024.637 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.860 | 8.499 | 29.446 | 90.00 | 94.37 | 90.00 | -1028.683 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.849 | 8.474 | 28.045 | 90.00 | 93.41 | 90.00 | -160469.206 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.941 | 8.505 | 28.524 | 90.00 | 93.47 | 90.00 | -1024.556 eV | 0.94% | 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.