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) | 8.066 | 8.317 | 12.303 | 95.47 | 99.98 | 93.15 | - | - | Download CIF |
| MACE | P-1 (2) | 7.941 | 8.324 | 11.838 | 93.61 | 99.08 | 94.21 | -543.377 eV | 1.25% | Download CIF |
| MACE-OFF | P-1 (2) | 7.923 | 8.170 | 12.064 | 95.21 | 99.51 | 93.89 | -60292.567 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 8.069 | 8.320 | 12.310 | 95.47 | 99.99 | 93.14 | -541.263 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.909 | 8.359 | 11.842 | 94.23 | 99.59 | 95.55 | -543.336 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.933 | 8.207 | 12.157 | 99.06 | 100.03 | 95.37 | -60292.501 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.077 | 8.303 | 12.422 | 98.95 | 100.03 | 94.99 | -541.149 eV | 0.71% | 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.