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) | 6.809 | 7.266 | 20.588 | 90.00 | 104.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.682 | 7.168 | 20.074 | 90.00 | 104.36 | 90.00 | -666.730 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 6.680 | 7.093 | 19.577 | 90.00 | 104.89 | 90.00 | -76910.375 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 6.793 | 7.239 | 20.517 | 90.00 | 104.63 | 90.00 | -663.579 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.676 | 7.170 | 19.840 | 90.00 | 103.94 | 90.00 | -666.733 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.696 | 7.049 | 19.610 | 90.00 | 104.83 | 90.00 | -76910.386 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.782 | 7.157 | 20.403 | 90.00 | 104.34 | 90.00 | -663.584 eV | 0.51% | 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.