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 | C2/c (15) | 17.334 | 5.735 | 18.672 | 90.00 | 111.34 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.763 | 5.340 | 18.094 | 90.00 | 114.66 | 90.00 | -1119.966 eV | 2.38% | Download CIF |
| MACE-OFF Best | C2/c (15) | 17.314 | 5.734 | 18.695 | 90.00 | 111.24 | 90.00 | -168377.367 kJ/mol | 0.05% | Download CIF |
| UMA | C2/c (15) | 17.301 | 5.872 | 18.819 | 90.00 | 109.74 | 90.00 | -1119.616 eV | 0.71% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.774 | 5.310 | 18.142 | 90.00 | 113.07 | 90.00 | -1119.910 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.085 | 5.789 | 18.982 | 90.00 | 111.07 | 90.00 | -168377.229 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | C2/c (15) | 17.154 | 6.017 | 19.106 | 90.00 | 111.66 | 90.00 | -1119.580 eV | 1.41% | 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.