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) | 4.851 | 5.958 | 12.351 | 92.04 | 94.94 | 105.13 | - | - | Download CIF |
| MACE | P-1 (2) | 4.714 | 5.751 | 11.943 | 89.99 | 83.80 | 75.06 | -228.372 eV | 5.61% | Download CIF |
| MACE-OFF | P-1 (2) | 4.896 | 5.842 | 11.318 | 94.36 | 95.28 | 103.08 | -30273.629 kJ/mol | 2.31% | Download CIF |
| UMA Best | P-1 (2) | 4.870 | 5.965 | 12.435 | 91.55 | 94.99 | 104.48 | -227.034 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.575 | 5.757 | 12.284 | 90.12 | 94.30 | 104.63 | -228.328 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.742 | 5.849 | 11.584 | 93.86 | 93.26 | 104.16 | -30273.590 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.731 | 5.960 | 12.665 | 91.19 | 93.71 | 103.76 | -227.024 eV | 1.16% | 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.