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) | 8.429 | 19.704 | 14.415 | 90.00 | 108.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.452 | 19.488 | 14.014 | 90.00 | 109.11 | 90.00 | -1518.791 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 8.202 | 19.455 | 14.062 | 90.00 | 108.43 | 90.00 | -130139.747 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 8.431 | 19.715 | 14.416 | 90.00 | 108.83 | 90.00 | -1512.810 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.802 | 19.348 | 15.169 | 90.00 | 100.23 | 90.00 | -1517.689 eV | 3.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.618 | 19.310 | 14.929 | 90.00 | 100.06 | 90.00 | -130139.257 kJ/mol | 3.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.793 | 19.419 | 15.182 | 90.00 | 100.63 | 90.00 | -1512.262 eV | 3.14% | 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.