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) | 14.814 | 6.417 | 12.588 | 90.00 | 98.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.841 | 6.506 | 13.052 | 90.00 | 100.09 | 90.00 | -814.959 eV | 2.12% | Download CIF |
| MACE-OFF | P21/c (14) | 13.898 | 6.107 | 12.588 | 90.00 | 99.00 | 90.00 | -112159.332 kJ/mol | 1.91% | Download CIF |
| UMA Best | P21/c (14) | 14.872 | 6.524 | 12.722 | 90.00 | 97.85 | 90.00 | -809.907 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.829 | 6.498 | 13.116 | 90.00 | 100.29 | 90.00 | -814.960 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.885 | 6.111 | 12.587 | 90.00 | 98.64 | 90.00 | -112159.342 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.426 | 6.582 | 12.843 | 90.00 | 97.64 | 90.00 | -809.849 eV | 1.25% | 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.