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) | 7.415 | 9.446 | 25.141 | 90.00 | 101.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.056 | 9.134 | 24.991 | 90.00 | 101.54 | 90.00 | -1109.258 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 7.218 | 9.218 | 25.021 | 90.00 | 102.31 | 90.00 | -126487.089 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 7.404 | 9.413 | 25.168 | 90.00 | 101.11 | 90.00 | -1103.070 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.087 | 9.114 | 24.889 | 90.00 | 101.66 | 90.00 | -1109.250 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.207 | 9.103 | 24.992 | 90.00 | 102.00 | 90.00 | -126487.115 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.337 | 9.254 | 25.116 | 90.00 | 101.55 | 90.00 | -1103.182 eV | 0.56% | 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.