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) | 13.740 | 10.852 | 8.876 | 90.00 | 91.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.744 | 10.809 | 8.361 | 90.00 | 92.88 | 90.00 | -910.921 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 13.466 | 10.422 | 8.709 | 90.00 | 90.77 | 90.00 | -105996.667 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 13.587 | 10.748 | 8.861 | 90.00 | 90.83 | 90.00 | -906.147 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.794 | 10.667 | 8.421 | 90.00 | 91.82 | 90.00 | -910.841 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.482 | 10.364 | 8.646 | 90.00 | 90.30 | 90.00 | -105996.720 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.630 | 10.722 | 8.813 | 90.00 | 90.15 | 90.00 | -906.142 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.