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) | 3.824 | 24.880 | 10.167 | 90.00 | 94.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.788 | 24.336 | 10.124 | 90.00 | 94.01 | 90.00 | -659.631 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 3.740 | 24.673 | 10.004 | 90.00 | 92.64 | 90.00 | -89021.860 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 3.824 | 24.898 | 10.171 | 90.00 | 94.12 | 90.00 | -656.668 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.683 | 24.330 | 10.357 | 90.00 | 94.61 | 90.00 | -659.598 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.695 | 24.876 | 10.084 | 90.00 | 92.58 | 90.00 | -89021.699 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.873 | 25.064 | 10.438 | 90.00 | 94.39 | 90.00 | -656.541 eV | 0.80% | 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.