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) | 12.649 | 11.911 | 9.810 | 90.00 | 101.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.715 | 11.652 | 9.741 | 90.00 | 101.00 | 90.00 | -914.591 eV | 1.72% | Download CIF |
| MACE-OFF | P21/c (14) | 12.404 | 11.514 | 9.570 | 90.00 | 101.66 | 90.00 | -103854.262 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 12.628 | 11.804 | 9.803 | 90.00 | 101.27 | 90.00 | -910.514 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.139 | 11.861 | 9.463 | 90.00 | 102.07 | 90.00 | -914.600 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.806 | 12.260 | 9.169 | 90.00 | 102.64 | 90.00 | -103854.524 kJ/mol | 2.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.851 | 11.581 | 9.663 | 90.00 | 101.20 | 90.00 | -910.460 eV | 0.99% | 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.