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) | 14.029 | 9.528 | 16.632 | 90.00 | 92.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.969 | 9.470 | 16.563 | 90.00 | 92.71 | 90.00 | -1559.768 eV | 0.26% | Download CIF |
| MACE-OFF | P21/c (14) | 13.746 | 9.403 | 16.428 | 90.00 | 92.85 | 90.00 | -194208.406 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 14.033 | 9.531 | 16.636 | 90.00 | 92.94 | 90.00 | -1554.040 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.983 | 9.313 | 16.651 | 90.00 | 91.62 | 90.00 | -1559.762 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.706 | 9.413 | 16.499 | 90.00 | 92.79 | 90.00 | -194208.395 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.962 | 9.576 | 16.712 | 90.00 | 92.95 | 90.00 | -1553.969 eV | 0.24% | 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.