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) | 5.546 | 7.647 | 16.275 | 79.73 | 83.63 | 76.70 | - | - | Download CIF |
| MACE | P-1 (2) | 5.497 | 7.748 | 15.394 | 76.90 | 83.59 | 74.48 | -449.643 eV | 1.74% | Download CIF |
| MACE-OFF | P-1 (2) | 5.404 | 7.395 | 16.094 | 80.50 | 86.10 | 73.65 | -56834.910 kJ/mol | 1.74% | Download CIF |
| UMA Best | P-1 (2) | 5.525 | 7.602 | 16.239 | 79.88 | 83.56 | 76.56 | -447.764 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.501 | 7.757 | 15.493 | 75.90 | 83.20 | 73.04 | -449.644 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.291 | 7.444 | 16.481 | 79.97 | 86.79 | 72.79 | -56834.908 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.284 | 7.556 | 16.840 | 80.58 | 86.71 | 75.20 | -447.741 eV | 2.06% | 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.