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) | 13.041 | 15.656 | 7.271 | 90.00 | 100.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.498 | 15.345 | 7.261 | 90.00 | 101.00 | 90.00 | -983.684 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 12.710 | 14.953 | 7.035 | 90.00 | 98.66 | 90.00 | -103947.658 kJ/mol | 1.91% | Download CIF |
| UMA Best | P21/c (14) | 13.048 | 15.666 | 7.272 | 90.00 | 100.83 | 90.00 | -978.847 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.371 | 14.877 | 7.068 | 90.00 | 105.27 | 90.00 | -983.518 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.065 | 14.742 | 7.035 | 90.00 | 99.27 | 90.00 | -103947.536 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.258 | 14.920 | 7.310 | 90.00 | 100.71 | 90.00 | -978.765 eV | 1.16% | 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.