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) | 5.128 | 17.500 | 6.872 | 90.00 | 104.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.091 | 17.024 | 6.766 | 90.00 | 104.67 | 90.00 | -384.877 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 5.083 | 17.524 | 6.661 | 90.00 | 102.71 | 90.00 | -57100.602 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 5.126 | 17.505 | 6.869 | 90.00 | 104.37 | 90.00 | -383.981 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.171 | 16.961 | 6.685 | 90.00 | 104.92 | 90.00 | -384.874 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.074 | 17.392 | 6.669 | 90.00 | 102.23 | 90.00 | -57100.599 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.197 | 17.230 | 6.775 | 90.00 | 104.24 | 90.00 | -383.923 eV | 0.73% | 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.