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) | 15.952 | 6.919 | 5.858 | 90.00 | 90.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.636 | 6.876 | 5.813 | 90.00 | 90.61 | 90.00 | -454.377 eV | 0.57% | Download CIF |
| MACE-OFF | P21/c (14) | 15.777 | 6.615 | 5.741 | 90.00 | 90.13 | 90.00 | -47822.182 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 15.970 | 6.922 | 5.865 | 90.00 | 90.59 | 90.00 | -452.399 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.626 | 6.868 | 5.799 | 90.00 | 90.13 | 90.00 | -454.373 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.863 | 6.604 | 5.734 | 90.00 | 90.73 | 90.00 | -47822.161 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.009 | 6.932 | 5.864 | 90.00 | 90.03 | 90.00 | -452.383 eV | 0.16% | 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.