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) | 10.566 | 15.629 | 38.579 | 90.00 | 90.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.584 | 15.171 | 38.376 | 90.00 | 90.38 | 90.00 | -4277.796 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 10.435 | 15.431 | 38.223 | 90.00 | 90.35 | 90.00 | -410085.925 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 10.582 | 15.594 | 38.547 | 90.00 | 90.36 | 90.00 | -4265.819 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.685 | 15.096 | 37.713 | 90.00 | 90.10 | 90.00 | -4277.241 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.495 | 15.277 | 37.546 | 90.00 | 90.14 | 90.00 | -410085.581 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.634 | 15.502 | 37.947 | 90.00 | 90.07 | 90.00 | -4265.270 eV | 0.54% | 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.