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) | 16.322 | 9.344 | 8.411 | 90.00 | 95.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.806 | 9.187 | 8.126 | 90.00 | 99.37 | 90.00 | -817.862 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 15.813 | 9.369 | 7.894 | 90.00 | 92.91 | 90.00 | -95007.800 kJ/mol | 1.85% | Download CIF |
| UMA Best | P21/c (14) | 16.370 | 9.392 | 8.232 | 90.00 | 94.34 | 90.00 | -815.459 eV | 0.62% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.711 | 9.075 | 8.586 | 90.00 | 94.21 | 90.00 | -817.682 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.340 | 9.385 | 8.239 | 90.00 | 90.26 | 90.00 | -95007.671 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.897 | 9.358 | 8.521 | 90.00 | 92.46 | 90.00 | -815.318 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.