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) | 11.524 | 8.739 | 10.684 | 90.00 | 107.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.242 | 9.817 | 10.107 | 90.00 | 105.00 | 90.00 | -708.151 eV | 5.06% | Download CIF |
| MACE-OFF | P21/c (14) | 11.609 | 8.295 | 10.378 | 90.00 | 106.39 | 90.00 | -88713.921 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 11.500 | 8.710 | 10.672 | 90.00 | 107.75 | 90.00 | -704.970 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.243 | 9.813 | 10.108 | 90.00 | 105.00 | 90.00 | -708.151 eV | 5.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.033 | 7.963 | 10.529 | 90.00 | 106.83 | 90.00 | -88713.919 kJ/mol | 2.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.796 | 8.361 | 10.919 | 90.00 | 109.72 | 90.00 | -704.950 eV | 1.66% | 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.