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) | 5.774 | 21.226 | 22.056 | 90.00 | 99.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.783 | 21.176 | 22.032 | 90.00 | 99.75 | 90.00 | -1796.694 eV | 0.09% | Download CIF |
| MACE-OFF | P21/c (14) | 5.811 | 20.889 | 20.941 | 90.00 | 100.54 | 90.00 | -186696.508 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 5.780 | 21.271 | 22.047 | 90.00 | 99.79 | 90.00 | -1790.331 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.835 | 21.193 | 21.587 | 90.00 | 99.56 | 90.00 | -1797.827 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.465 | 21.412 | 22.171 | 90.00 | 100.85 | 90.00 | -186697.646 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.529 | 21.488 | 22.681 | 90.00 | 100.70 | 90.00 | -1792.081 eV | 1.46% | 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.