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) | 8.226 | 9.020 | 9.103 | 89.17 | 77.55 | 80.25 | - | - | Download CIF |
| MACE | P-1 (2) | 8.248 | 8.907 | 8.953 | 89.10 | 76.16 | 79.20 | -433.271 eV | 0.76% | Download CIF |
| MACE-OFF | P-1 (2) | 8.109 | 8.666 | 8.791 | 91.32 | 98.21 | 101.04 | -50710.050 kJ/mol | 5.50% | Download CIF |
| UMA Best | P-1 (2) | 8.233 | 9.029 | 9.110 | 89.16 | 77.65 | 80.32 | -433.349 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.533 | 8.679 | 8.955 | 89.70 | 77.88 | 75.93 | -433.297 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.203 | 8.545 | 8.871 | 91.25 | 100.05 | 101.02 | -50710.041 kJ/mol | 5.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.248 | 8.850 | 9.018 | 89.21 | 77.89 | 77.98 | -433.298 eV | 0.76% | 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.