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) | 6.497 | 12.371 | 13.886 | 90.00 | 104.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.234 | 12.141 | 14.795 | 90.00 | 104.66 | 90.00 | -744.746 eV | 2.10% | Download CIF |
| MACE-OFF | P21/c (14) | 6.454 | 12.201 | 13.571 | 90.00 | 105.02 | 90.00 | -84798.756 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 6.500 | 12.379 | 13.887 | 90.00 | 104.40 | 90.00 | -741.738 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.242 | 12.185 | 15.049 | 90.00 | 107.00 | 90.00 | -744.724 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.523 | 12.316 | 13.719 | 90.00 | 111.18 | 90.00 | -84798.798 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.518 | 12.408 | 14.442 | 90.00 | 109.05 | 90.00 | -741.732 eV | 1.20% | 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.