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 | P-1 (2) | 6.115 | 10.533 | 20.548 | 88.76 | 86.85 | 78.67 | - | - | Download CIF |
| MACE | P-1 (2) | 6.298 | 9.655 | 21.522 | 90.29 | 97.32 | 99.63 | -908.271 eV | 5.73% | Download CIF |
| MACE-OFF | P-1 (2) | 5.945 | 10.440 | 20.363 | 88.48 | 86.94 | 80.53 | -99656.947 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 6.040 | 10.485 | 20.526 | 88.81 | 87.09 | 79.33 | -905.098 eV | 0.39% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.281 | 9.605 | 21.777 | 90.03 | 97.60 | 100.40 | -908.270 eV | 6.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.893 | 10.411 | 20.621 | 88.60 | 87.40 | 80.02 | -99656.945 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.096 | 10.483 | 21.331 | 89.31 | 86.65 | 78.57 | -905.088 eV | 0.84% | 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.