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) | 6.869 | 16.515 | 15.615 | 90.00 | 97.88 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.872 | 16.415 | 15.614 | 90.00 | 97.97 | 90.00 | -1179.626 eV | 0.12% | Download CIF |
| MACE-OFF | P21/c (14) | 6.755 | 16.108 | 14.755 | 90.00 | 96.78 | 90.00 | -110454.190 kJ/mol | 1.71% | Download CIF |
| UMA | P21/c (14) | 6.881 | 16.515 | 15.205 | 90.00 | 97.20 | 90.00 | -1176.718 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.462 | 16.266 | 15.230 | 90.00 | 103.90 | 90.00 | -1179.078 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.225 | 16.069 | 14.480 | 90.00 | 101.03 | 90.00 | -110453.793 kJ/mol | 2.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.393 | 16.352 | 14.898 | 90.00 | 102.67 | 90.00 | -1176.325 eV | 2.64% | 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.