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) | 9.988 | 13.251 | 18.752 | 90.00 | 104.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.391 | 12.310 | 17.555 | 90.00 | 100.48 | 90.00 | -1582.084 eV | 3.60% | Download CIF |
| MACE-OFF | P21/c (14) | 9.821 | 13.066 | 18.333 | 90.00 | 104.03 | 90.00 | -180941.961 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 9.991 | 13.224 | 18.670 | 90.00 | 104.21 | 90.00 | -1572.776 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.312 | 12.139 | 17.533 | 90.00 | 100.20 | 90.00 | -1582.185 eV | 4.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.785 | 12.964 | 18.413 | 90.00 | 104.55 | 90.00 | -180941.953 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.922 | 13.154 | 18.638 | 90.00 | 104.71 | 90.00 | -1572.670 eV | 0.37% | 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.