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) | 13.138 | 8.099 | 12.228 | 90.00 | 91.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.930 | 7.929 | 11.689 | 90.00 | 90.11 | 90.00 | -858.432 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 12.995 | 7.917 | 11.944 | 90.00 | 90.91 | 90.00 | -95529.813 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 13.105 | 8.096 | 12.187 | 90.00 | 91.21 | 90.00 | -853.600 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.990 | 7.880 | 11.661 | 90.00 | 90.06 | 90.00 | -858.430 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.262 | 7.797 | 11.726 | 90.00 | 90.22 | 90.00 | -95529.788 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.383 | 7.901 | 11.990 | 90.00 | 91.30 | 90.00 | -853.513 eV | 1.05% | 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.