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) | 9.793 | 14.663 | 13.765 | 90.00 | 123.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.739 | 14.377 | 13.953 | 90.00 | 125.15 | 90.00 | -1062.576 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 9.537 | 14.462 | 13.350 | 90.00 | 121.26 | 90.00 | -150252.382 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 9.795 | 14.670 | 13.765 | 90.00 | 123.79 | 90.00 | -1058.379 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.584 | 14.359 | 14.294 | 90.00 | 125.00 | 90.00 | -1062.450 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.169 | 14.375 | 13.601 | 90.00 | 118.25 | 90.00 | -150252.402 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.421 | 14.684 | 14.147 | 90.00 | 121.61 | 90.00 | -1058.029 eV | 1.32% | 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.