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) | 5.218 | 15.363 | 12.298 | 90.00 | 106.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.217 | 14.876 | 12.373 | 90.00 | 107.74 | 90.00 | -675.149 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 5.032 | 14.489 | 12.116 | 90.00 | 108.62 | 90.00 | -56777.004 kJ/mol | 1.97% | Download CIF |
| UMA Best | P21/c (14) | 5.217 | 15.361 | 12.305 | 90.00 | 106.71 | 90.00 | -674.621 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.147 | 14.585 | 12.667 | 90.00 | 108.18 | 90.00 | -675.066 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.014 | 14.532 | 12.550 | 90.00 | 108.90 | 90.00 | -56776.987 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.087 | 14.810 | 12.562 | 90.00 | 106.99 | 90.00 | -674.579 eV | 1.41% | 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.