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) | 9.239 | 11.954 | 13.192 | 90.00 | 112.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.206 | 11.932 | 12.818 | 90.00 | 113.61 | 90.00 | -899.116 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 8.783 | 11.741 | 13.190 | 90.00 | 114.87 | 90.00 | -123597.691 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 9.222 | 11.908 | 13.157 | 90.00 | 113.05 | 90.00 | -894.910 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.337 | 11.942 | 12.944 | 90.00 | 117.26 | 90.00 | -899.143 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.105 | 11.586 | 13.329 | 90.00 | 118.61 | 90.00 | -123597.686 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.322 | 11.925 | 13.265 | 90.00 | 116.89 | 90.00 | -894.844 eV | 0.64% | 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.