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) | 5.408 | 14.732 | 6.401 | 90.00 | 91.79 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.408 | 14.732 | 6.401 | 90.00 | 91.79 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 5.257 | 13.866 | 6.417 | 90.00 | 92.77 | 90.00 | -54688.676 kJ/mol | 1.58% | Download CIF |
| UMA | P21/c (14) | 5.436 | 14.784 | 6.384 | 90.00 | 92.08 | 90.00 | -321.154 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.408 | 14.732 | 6.401 | 90.00 | 91.79 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.266 | 13.799 | 6.421 | 90.00 | 92.19 | 90.00 | -54688.666 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.244 | 15.505 | 6.524 | 90.00 | 90.35 | 90.00 | -321.049 eV | 1.84% | 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.