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) | 4.742 | 11.304 | 18.374 | 90.00 | 96.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.689 | 11.171 | 18.382 | 90.00 | 96.77 | 90.00 | -625.068 eV | 0.41% | Download CIF |
| MACE-OFF | P21/c (14) | 4.714 | 11.118 | 17.865 | 90.00 | 98.95 | 90.00 | -84872.580 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 4.755 | 11.362 | 18.446 | 90.00 | 96.85 | 90.00 | -622.430 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.570 | 11.109 | 18.748 | 90.00 | 96.03 | 90.00 | -625.093 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.546 | 11.117 | 18.163 | 90.00 | 98.10 | 90.00 | -84872.503 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.631 | 11.372 | 18.330 | 90.00 | 97.27 | 90.00 | -622.368 eV | 0.59% | 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.