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) | 13.159 | 13.289 | 6.981 | 90.00 | 100.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.894 | 12.933 | 6.939 | 90.00 | 100.51 | 90.00 | -793.551 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 12.951 | 13.138 | 6.821 | 90.00 | 99.48 | 90.00 | -101603.796 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 13.169 | 13.302 | 6.985 | 90.00 | 100.34 | 90.00 | -793.229 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.098 | 13.039 | 6.626 | 90.00 | 94.14 | 90.00 | -793.895 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.835 | 13.090 | 6.684 | 90.00 | 95.57 | 90.00 | -101603.805 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.087 | 13.402 | 6.863 | 90.00 | 93.78 | 90.00 | -793.219 eV | 1.13% | 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.