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) | 6.833 | 7.975 | 21.832 | 94.16 | 92.12 | 96.25 | - | - | Download CIF |
| MACE | P-1 (2) | 6.864 | 7.950 | 21.536 | 94.79 | 93.00 | 97.24 | -783.556 eV | 0.59% | Download CIF |
| MACE-OFF | P-1 (2) | 6.312 | 7.462 | 20.097 | 88.42 | 89.09 | 86.63 | -88163.077 kJ/mol | 5.37% | Download CIF |
| UMA Best | P-1 (2) | 6.829 | 7.973 | 21.827 | 94.18 | 92.12 | 96.24 | -779.401 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.087 | 7.903 | 21.335 | 95.44 | 94.38 | 100.64 | -783.611 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.628 | 7.683 | 21.552 | 94.15 | 92.24 | 95.58 | -88951.850 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.819 | 7.988 | 21.747 | 94.30 | 92.17 | 95.97 | -779.284 eV | 0.17% | 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.