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) | 12.856 | 11.794 | 10.131 | 90.00 | 111.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.715 | 11.261 | 9.888 | 90.00 | 108.04 | 90.00 | -941.403 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 12.783 | 11.608 | 9.943 | 90.00 | 112.47 | 90.00 | -98057.897 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 12.837 | 11.785 | 10.130 | 90.00 | 111.31 | 90.00 | -935.076 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.707 | 11.253 | 9.906 | 90.00 | 108.09 | 90.00 | -941.403 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.812 | 11.421 | 10.014 | 90.00 | 112.09 | 90.00 | -98057.904 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.729 | 11.460 | 10.335 | 90.00 | 110.83 | 90.00 | -935.051 eV | 1.02% | 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.