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) | 8.783 | 17.358 | 20.964 | 90.00 | 92.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.632 | 17.063 | 20.815 | 90.00 | 92.64 | 90.00 | -2199.738 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 8.768 | 17.257 | 20.590 | 90.00 | 91.36 | 90.00 | -304603.356 kJ/mol | 0.49% | Download CIF |
| UMA Best | P21/c (14) | 8.784 | 17.361 | 20.973 | 90.00 | 92.04 | 90.00 | -2198.394 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.953 | 15.860 | 21.284 | 90.00 | 93.09 | 90.00 | -2203.143 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.790 | 16.228 | 20.653 | 90.00 | 94.19 | 90.00 | -304602.282 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.758 | 17.000 | 21.293 | 90.00 | 91.09 | 90.00 | -2198.055 eV | 0.74% | 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.