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) | 6.471 | 16.538 | 13.380 | 90.00 | 95.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.413 | 16.110 | 13.192 | 90.00 | 94.73 | 90.00 | -984.696 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 6.271 | 16.410 | 12.841 | 90.00 | 95.89 | 90.00 | -105813.916 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 6.475 | 16.552 | 13.380 | 90.00 | 95.69 | 90.00 | -980.869 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.448 | 16.082 | 13.130 | 90.00 | 94.74 | 90.00 | -984.785 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.218 | 16.485 | 12.906 | 90.00 | 97.09 | 90.00 | -105813.956 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.323 | 16.770 | 13.181 | 90.00 | 96.87 | 90.00 | -980.771 eV | 0.98% | 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.