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) | 9.049 | 18.785 | 14.780 | 90.00 | 113.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.015 | 17.764 | 16.504 | 90.00 | 120.18 | 90.00 | -1595.327 eV | 3.53% | Download CIF |
| MACE-OFF | P21/c (14) | 8.845 | 18.690 | 14.529 | 90.00 | 113.49 | 90.00 | -170384.768 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 9.050 | 18.787 | 14.782 | 90.00 | 113.45 | 90.00 | -1586.586 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.011 | 17.774 | 16.492 | 90.00 | 120.16 | 90.00 | -1595.323 eV | 3.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.743 | 18.724 | 14.469 | 90.00 | 112.32 | 90.00 | -170384.766 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.920 | 18.750 | 14.844 | 90.00 | 111.03 | 90.00 | -1586.440 eV | 0.56% | 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.