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) | 10.032 | 5.247 | 17.171 | 90.00 | 113.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.625 | 5.210 | 17.058 | 90.00 | 113.13 | 90.00 | -556.806 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 9.729 | 5.213 | 17.031 | 90.00 | 109.44 | 90.00 | -86508.253 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 10.157 | 5.292 | 17.330 | 90.00 | 113.07 | 90.00 | -555.170 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.648 | 5.275 | 16.848 | 90.00 | 112.47 | 90.00 | -556.768 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.865 | 5.256 | 16.768 | 90.00 | 110.72 | 90.00 | -86508.160 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.326 | 5.380 | 17.302 | 90.00 | 113.47 | 90.00 | -555.127 eV | 1.08% | 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.