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) | 8.383 | 18.448 | 10.764 | 90.00 | 128.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.444 | 17.098 | 10.892 | 90.00 | 124.33 | 90.00 | -809.581 eV | 1.93% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.290 | 18.273 | 10.623 | 90.00 | 128.92 | 90.00 | -144936.867 kJ/mol | 0.60% | Download CIF |
| UMA | P21/c (14) | 8.472 | 18.500 | 11.049 | 90.00 | 129.82 | 90.00 | -806.920 eV | 0.78% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.800 | 16.038 | 10.819 | 90.00 | 117.93 | 90.00 | -809.165 eV | 4.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.420 | 17.720 | 10.536 | 90.00 | 127.84 | 90.00 | -144936.844 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.873 | 17.023 | 11.356 | 90.00 | 126.70 | 90.00 | -806.286 eV | 3.35% | 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.