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) | 17.805 | 11.018 | 7.659 | 90.00 | 100.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.788 | 10.657 | 7.411 | 90.00 | 99.11 | 90.00 | -1001.357 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 17.587 | 10.482 | 7.332 | 90.00 | 95.32 | 90.00 | -118470.386 kJ/mol | 2.18% | Download CIF |
| UMA Best | P21/c (14) | 17.755 | 11.000 | 7.569 | 90.00 | 98.67 | 90.00 | -998.042 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.384 | 10.595 | 7.456 | 90.00 | 96.33 | 90.00 | -1001.293 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.425 | 10.503 | 7.388 | 90.00 | 94.71 | 90.00 | -118470.335 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.550 | 10.829 | 7.660 | 90.00 | 97.99 | 90.00 | -998.058 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.