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) | 9.522 | 11.508 | 12.275 | 90.00 | 129.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.022 | 10.891 | 11.455 | 90.00 | 124.32 | 90.00 | -712.724 eV | 3.32% | Download CIF |
| MACE-OFF | P21/c (14) | 9.564 | 11.209 | 12.029 | 90.00 | 128.87 | 90.00 | -98651.921 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 9.533 | 11.518 | 12.289 | 90.00 | 129.06 | 90.00 | -709.505 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.168 | 10.904 | 11.057 | 90.00 | 122.02 | 90.00 | -712.736 eV | 4.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.543 | 11.191 | 11.892 | 90.00 | 127.67 | 90.00 | -98651.921 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.593 | 11.512 | 11.894 | 90.00 | 126.35 | 90.00 | -709.486 eV | 0.90% | 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.