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) | 6.826 | 7.128 | 13.476 | 99.39 | 93.11 | 114.47 | - | - | Download CIF |
| MACE | P-1 (2) | 6.757 | 7.376 | 13.467 | 101.82 | 92.94 | 113.04 | -401.350 eV | 1.14% | Download CIF |
| MACE-OFF | P-1 (2) | 6.670 | 7.044 | 13.491 | 98.76 | 93.70 | 113.52 | -45611.092 kJ/mol | 0.80% | Download CIF |
| UMA Best | P-1 (2) | 6.840 | 7.141 | 13.509 | 99.36 | 93.12 | 114.46 | -399.901 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.702 | 7.064 | 13.293 | 88.59 | 79.58 | 89.65 | -401.211 eV | 5.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.690 | 6.784 | 13.313 | 93.05 | 99.32 | 91.14 | -45610.871 kJ/mol | 4.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.869 | 7.012 | 13.407 | 91.18 | 99.46 | 91.03 | -399.576 eV | 3.98% | 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.