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) | 7.240 | 7.994 | 11.657 | 97.80 | 90.88 | 96.25 | - | - | Download CIF |
| MACE | P-1 (2) | 6.901 | 7.657 | 11.500 | 80.66 | 89.50 | 87.41 | -449.078 eV | 4.24% | Download CIF |
| MACE-OFF | P-1 (2) | 7.112 | 7.918 | 11.367 | 95.89 | 91.14 | 96.67 | -54599.483 kJ/mol | 1.11% | Download CIF |
| UMA Best | P-1 (2) | 7.195 | 7.953 | 11.622 | 97.45 | 90.93 | 96.09 | -448.767 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.195 | 7.697 | 11.347 | 93.53 | 95.53 | 95.82 | -448.750 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.174 | 7.920 | 11.478 | 92.09 | 98.57 | 96.10 | -54599.296 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.214 | 8.032 | 11.637 | 93.08 | 97.89 | 96.94 | -448.605 eV | 1.32% | 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.