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 (4) | 6.397 | 5.999 | 10.095 | 90.00 | 90.66 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.433 | 5.830 | 9.998 | 90.00 | 91.12 | 90.00 | -279.267 eV | 0.77% | Download CIF |
| MACE-OFF Best | P21 (4) | 6.406 | 5.985 | 10.058 | 90.00 | 90.62 | 90.00 | -38078.336 kJ/mol | 0.13% | Download CIF |
| UMA | P21 (4) | 6.420 | 6.058 | 10.173 | 90.00 | 90.62 | 90.00 | -277.360 eV | 0.36% | Download CIF |
| GAFF+MACE | P21 (4) | 6.455 | 5.897 | 9.980 | 90.00 | 91.40 | 90.00 | -279.248 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.415 | 6.121 | 10.014 | 90.00 | 92.85 | 90.00 | -38078.265 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21 (4) | 6.420 | 6.360 | 10.131 | 90.00 | 93.20 | 90.00 | -277.269 eV | 1.36% | 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.