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) | 14.244 | 18.927 | 10.823 | 90.00 | 97.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.336 | 18.528 | 10.632 | 90.00 | 96.02 | 90.00 | -2057.429 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 14.000 | 18.716 | 10.477 | 90.00 | 96.97 | 90.00 | -185909.750 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 14.249 | 18.933 | 10.825 | 90.00 | 97.57 | 90.00 | -2054.645 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 10.889 | 18.859 | 13.929 | 90.00 | 96.32 | 90.00 | -2056.774 eV | 8.88% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.681 | 18.859 | 13.792 | 90.00 | 96.47 | 90.00 | -185909.562 kJ/mol | 8.90% | Download CIF |
| GAFF+UMA | P21 (4) | 11.038 | 19.031 | 13.990 | 90.00 | 97.32 | 90.00 | -2054.509 eV | 8.74% | 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.