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) | 10.167 | 10.857 | 17.437 | 83.81 | 73.92 | 82.00 | - | - | Download CIF |
| MACE | P-1 (2) | 9.972 | 10.738 | 17.123 | 84.36 | 74.78 | 81.95 | -1204.768 eV | 0.94% | Download CIF |
| MACE-OFF | P-1 (2) | 10.182 | 10.487 | 17.107 | 83.43 | 74.27 | 82.12 | -130724.121 kJ/mol | 0.99% | Download CIF |
| UMA | P-1 (2) | 10.183 | 10.808 | 17.362 | 83.51 | 73.80 | 82.00 | -1199.788 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.136 | 10.578 | 17.050 | 84.93 | 75.34 | 81.30 | -1204.778 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.305 | 10.329 | 17.064 | 74.74 | 83.78 | 81.22 | -130724.098 kJ/mol | 3.22% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 10.178 | 10.814 | 17.325 | 83.78 | 74.02 | 81.96 | -1199.749 eV | 0.21% | 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.