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) | 8.766 | 11.667 | 12.722 | 90.00 | 109.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.161 | 11.063 | 12.933 | 90.00 | 104.53 | 90.00 | -859.393 eV | 2.31% | Download CIF |
| MACE-OFF | P21/c (14) | 9.522 | 10.997 | 12.200 | 90.00 | 113.26 | 90.00 | -107194.172 kJ/mol | 3.46% | Download CIF |
| UMA Best | P21/c (14) | 8.832 | 11.636 | 12.705 | 90.00 | 108.63 | 90.00 | -859.311 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.171 | 11.185 | 12.795 | 90.00 | 105.15 | 90.00 | -859.362 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.267 | 11.197 | 12.292 | 90.00 | 112.54 | 90.00 | -107194.125 kJ/mol | 2.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.634 | 12.091 | 12.616 | 90.00 | 107.45 | 90.00 | -859.204 eV | 1.15% | 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.