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) | 7.306 | 13.917 | 12.429 | 90.00 | 106.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.362 | 13.555 | 12.033 | 90.00 | 104.39 | 90.00 | -809.815 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 7.183 | 13.944 | 12.081 | 90.00 | 108.09 | 90.00 | -89078.961 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 7.190 | 13.823 | 12.272 | 90.00 | 106.30 | 90.00 | -807.436 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.360 | 13.649 | 11.961 | 90.00 | 108.04 | 90.00 | -809.498 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.140 | 13.741 | 11.996 | 90.00 | 100.69 | 90.00 | -89078.848 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.241 | 13.611 | 12.176 | 90.00 | 102.53 | 90.00 | -807.286 eV | 1.23% | 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.