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) | 12.874 | 6.149 | 20.429 | 90.00 | 110.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.638 | 6.122 | 19.866 | 90.00 | 111.57 | 90.00 | -1047.431 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 12.618 | 5.989 | 20.314 | 90.00 | 111.13 | 90.00 | -116428.016 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 12.893 | 6.140 | 20.456 | 90.00 | 110.34 | 90.00 | -1041.250 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.606 | 6.133 | 19.890 | 90.00 | 111.60 | 90.00 | -1047.439 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.531 | 5.992 | 20.271 | 90.00 | 111.28 | 90.00 | -116428.039 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.804 | 6.173 | 20.577 | 90.00 | 110.53 | 90.00 | -1041.209 eV | 0.28% | 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.