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 | P21/c (14) | 13.478 | 6.341 | 16.295 | 90.00 | 95.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.127 | 6.114 | 16.026 | 90.00 | 95.32 | 90.00 | -883.495 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 13.408 | 6.235 | 16.064 | 90.00 | 96.01 | 90.00 | -139845.972 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 13.459 | 6.337 | 16.271 | 90.00 | 95.50 | 90.00 | -874.442 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.116 | 6.133 | 16.042 | 90.00 | 93.79 | 90.00 | -883.468 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.491 | 6.241 | 15.904 | 90.00 | 94.78 | 90.00 | -139845.935 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.422 | 6.348 | 16.199 | 90.00 | 94.72 | 90.00 | -874.392 eV | 0.26% | 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.