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) | 9.029 | 16.281 | 9.458 | 90.00 | 93.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.871 | 15.110 | 9.626 | 90.00 | 96.34 | 90.00 | -899.349 eV | 2.05% | Download CIF |
| MACE-OFF | P21/c (14) | 8.876 | 16.112 | 9.011 | 90.00 | 96.14 | 90.00 | -103282.872 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 9.035 | 16.293 | 9.460 | 90.00 | 93.56 | 90.00 | -898.535 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.836 | 15.568 | 9.518 | 90.00 | 98.02 | 90.00 | -899.454 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.998 | 16.516 | 8.695 | 90.00 | 97.47 | 90.00 | -103282.841 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.147 | 16.353 | 9.136 | 90.00 | 95.91 | 90.00 | -898.382 eV | 1.08% | 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.