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) | 7.188 | 8.715 | 12.599 | 77.23 | 84.77 | 67.63 | - | - | Download CIF |
| MACE | P-1 (2) | 5.844 | 8.055 | 10.348 | 88.23 | 74.01 | 82.98 | -341.382 eV | 10.79% | Download CIF |
| MACE-OFF | P-1 (2) | 4.905 | 9.438 | 11.386 | 81.92 | 79.30 | 78.11 | -51416.753 kJ/mol | 10.19% | Download CIF |
| UMA | P-1 (2) | 7.202 | 8.483 | 12.489 | 78.95 | 85.00 | 66.95 | -477.900 eV | 0.87% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.644 | 9.087 | 10.917 | 84.04 | 87.42 | 69.26 | -479.820 eV | 5.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.062 | 8.213 | 12.250 | 78.92 | 83.54 | 65.63 | -51981.012 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.221 | 8.579 | 12.475 | 77.83 | 84.38 | 66.36 | -477.888 eV | 0.71% | 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.