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) | 5.813 | 10.152 | 12.541 | 83.61 | 89.48 | 79.43 | - | - | Download CIF |
| MACE | P-1 (2) | 5.724 | 10.052 | 12.302 | 81.74 | 89.38 | 80.20 | -494.492 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 5.545 | 10.121 | 12.445 | 85.49 | 87.43 | 79.93 | -56079.200 kJ/mol | 1.36% | Download CIF |
| UMA Best | P-1 (2) | 5.817 | 10.160 | 12.555 | 83.64 | 89.47 | 79.39 | -493.094 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.634 | 10.245 | 12.273 | 81.71 | 89.04 | 80.59 | -494.488 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.615 | 10.001 | 12.362 | 87.01 | 86.59 | 81.23 | -56079.214 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.925 | 9.999 | 12.563 | 86.43 | 87.70 | 80.25 | -493.032 eV | 1.10% | 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.