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) | 7.084 | 20.285 | 10.306 | 90.00 | 103.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.769 | 19.657 | 9.845 | 90.00 | 99.87 | 90.00 | -955.335 eV | 2.37% | Download CIF |
| MACE-OFF | P21/c (14) | 6.921 | 19.785 | 10.266 | 90.00 | 106.01 | 90.00 | -99525.744 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 7.085 | 20.291 | 10.313 | 90.00 | 103.85 | 90.00 | -953.733 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.755 | 19.798 | 9.915 | 90.00 | 100.00 | 90.00 | -955.340 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.905 | 20.455 | 10.529 | 90.00 | 110.95 | 90.00 | -99525.432 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.020 | 20.648 | 10.618 | 90.00 | 109.63 | 90.00 | -953.546 eV | 1.49% | 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.