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) | 10.001 | 12.230 | 13.325 | 90.00 | 96.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.829 | 11.732 | 13.169 | 90.00 | 94.57 | 90.00 | -1062.808 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 9.917 | 11.984 | 13.149 | 90.00 | 99.33 | 90.00 | -120039.496 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 10.004 | 12.234 | 13.328 | 90.00 | 96.62 | 90.00 | -1057.851 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.993 | 11.643 | 13.091 | 90.00 | 93.57 | 90.00 | -1062.738 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.075 | 11.764 | 13.275 | 90.00 | 98.55 | 90.00 | -120039.446 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.147 | 11.838 | 13.383 | 90.00 | 95.68 | 90.00 | -1057.637 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.