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) | 5.632 | 9.970 | 11.029 | 91.86 | 102.03 | 98.90 | - | - | Download CIF |
| MACE | P-1 (2) | 5.557 | 9.704 | 10.922 | 91.12 | 102.41 | 97.96 | -396.047 eV | 1.02% | Download CIF |
| MACE-OFF | P-1 (2) | 5.490 | 9.861 | 10.949 | 92.97 | 101.49 | 99.66 | -48583.201 kJ/mol | 0.95% | Download CIF |
| UMA Best | P-1 (2) | 5.637 | 9.981 | 11.037 | 91.89 | 102.03 | 98.92 | -395.122 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.214 | 10.056 | 11.008 | 95.03 | 100.96 | 93.50 | -396.094 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.247 | 10.477 | 10.659 | 93.83 | 103.76 | 92.63 | -48583.178 kJ/mol | 3.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.438 | 10.384 | 10.701 | 97.06 | 101.35 | 92.24 | -395.115 eV | 2.92% | 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.