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) | 14.309 | 14.400 | 9.676 | 90.00 | 91.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.810 | 14.588 | 9.389 | 90.00 | 91.68 | 90.00 | -1369.499 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 14.028 | 13.858 | 9.448 | 90.00 | 91.29 | 90.00 | -151676.857 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 14.127 | 14.344 | 9.661 | 90.00 | 90.81 | 90.00 | -1364.535 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.825 | 14.581 | 9.363 | 90.00 | 91.48 | 90.00 | -1369.501 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.936 | 13.885 | 9.474 | 90.00 | 90.02 | 90.00 | -151676.846 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.069 | 14.226 | 9.647 | 90.00 | 91.03 | 90.00 | -1364.425 eV | 0.56% | 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.