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) | 11.948 | 8.721 | 12.495 | 90.00 | 116.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.260 | 9.172 | 10.865 | 90.00 | 112.69 | 90.00 | -713.289 eV | 3.80% | Download CIF |
| MACE-OFF | P21/c (14) | 11.825 | 8.561 | 12.398 | 90.00 | 117.17 | 90.00 | -123912.953 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 12.118 | 8.841 | 12.526 | 90.00 | 115.75 | 90.00 | -699.559 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.181 | 9.211 | 10.962 | 90.00 | 113.85 | 90.00 | -713.256 eV | 3.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.026 | 8.759 | 12.318 | 90.00 | 119.21 | 90.00 | -123912.889 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.238 | 9.101 | 12.229 | 90.00 | 116.54 | 90.00 | -699.544 eV | 1.51% | 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.