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) | 8.074 | 8.623 | 22.992 | 90.00 | 99.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.876 | 8.587 | 22.177 | 90.00 | 99.68 | 90.00 | -1016.307 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 7.968 | 8.482 | 22.743 | 90.00 | 99.36 | 90.00 | -104181.574 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 8.077 | 8.625 | 22.999 | 90.00 | 99.38 | 90.00 | -1015.078 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.792 | 8.768 | 21.921 | 90.00 | 100.36 | 90.00 | -1016.345 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.823 | 8.417 | 23.266 | 90.00 | 99.07 | 90.00 | -104181.584 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.931 | 8.585 | 23.549 | 90.00 | 99.50 | 90.00 | -1015.064 eV | 0.78% | 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.