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) | 7.832 | 10.433 | 25.739 | 90.00 | 99.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.730 | 10.271 | 25.594 | 90.00 | 99.16 | 90.00 | -1305.029 eV | 0.57% | Download CIF |
| MACE-OFF | P21/c (14) | 7.785 | 10.224 | 25.281 | 90.00 | 99.65 | 90.00 | -145666.802 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 7.832 | 10.422 | 25.729 | 90.00 | 99.20 | 90.00 | -1300.192 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.760 | 10.116 | 25.769 | 90.00 | 99.24 | 90.00 | -1305.036 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.765 | 10.068 | 25.482 | 90.00 | 99.46 | 90.00 | -145666.770 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.802 | 10.096 | 25.981 | 90.00 | 98.48 | 90.00 | -1300.174 eV | 0.83% | 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.