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) | 15.456 | 7.956 | 9.852 | 90.00 | 99.23 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 15.456 | 7.956 | 9.852 | 90.00 | 99.23 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 15.187 | 6.947 | 10.981 | 90.00 | 97.05 | 90.00 | -149906.999 kJ/mol | 4.52% | Download CIF |
| UMA | P21/c (14) | 15.670 | 8.066 | 9.972 | 90.00 | 99.22 | 90.00 | -646.268 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.456 | 7.956 | 9.852 | 90.00 | 99.23 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.774 | 7.008 | 10.306 | 90.00 | 93.90 | 90.00 | -149906.354 kJ/mol | 3.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.514 | 7.371 | 10.879 | 90.00 | 100.03 | 90.00 | -645.881 eV | 3.10% | 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.