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) | 4.283 | 27.290 | 15.430 | 90.00 | 104.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.260 | 27.059 | 15.387 | 90.00 | 105.13 | 90.00 | -1183.035 eV | 0.32% | Download CIF |
| MACE-OFF | P21/c (14) | 4.082 | 26.606 | 15.499 | 90.00 | 104.03 | 90.00 | -120894.793 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 4.289 | 27.341 | 15.463 | 90.00 | 104.57 | 90.00 | -1178.866 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.180 | 25.632 | 15.757 | 90.00 | 103.66 | 90.00 | -1183.306 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.078 | 26.206 | 15.568 | 90.00 | 102.98 | 90.00 | -120894.688 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.293 | 26.419 | 15.705 | 90.00 | 103.30 | 90.00 | -1178.784 eV | 0.99% | 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.