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) | 6.950 | 28.848 | 7.495 | 90.00 | 118.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.764 | 27.775 | 7.433 | 90.00 | 120.16 | 90.00 | -863.646 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 6.818 | 28.581 | 7.326 | 90.00 | 119.69 | 90.00 | -97819.077 kJ/mol | 0.93% | Download CIF |
| UMA | P21/c (14) | 6.955 | 28.881 | 7.533 | 90.00 | 118.99 | 90.00 | -858.183 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.756 | 27.857 | 7.384 | 90.00 | 119.72 | 90.00 | -863.639 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.762 | 28.367 | 7.225 | 90.00 | 118.75 | 90.00 | -97819.124 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 6.925 | 28.897 | 7.495 | 90.00 | 118.60 | 90.00 | -858.180 eV | 0.11% | 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.