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) | 6.296 | 23.459 | 9.006 | 90.00 | 108.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.374 | 22.798 | 8.939 | 90.00 | 111.98 | 90.00 | -920.764 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 6.021 | 23.000 | 8.800 | 90.00 | 109.18 | 90.00 | -87730.349 kJ/mol | 1.48% | Download CIF |
| UMA | P21/c (14) | 6.275 | 23.426 | 9.085 | 90.00 | 108.89 | 90.00 | -918.123 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.288 | 22.820 | 9.091 | 90.00 | 109.85 | 90.00 | -920.317 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.023 | 22.676 | 9.019 | 90.00 | 108.98 | 90.00 | -87730.241 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 6.298 | 23.415 | 9.067 | 90.00 | 108.48 | 90.00 | -918.051 eV | 0.17% | 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.