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 | P212121 (19) | 9.477 | 9.789 | 14.380 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.422 | 9.549 | 13.993 | 90.00 | 90.00 | 90.00 | -923.152 eV | 0.95% | Download CIF |
| MACE-OFF | P212121 (19) | 9.357 | 9.392 | 14.206 | 90.00 | 90.00 | 90.00 | -81810.703 kJ/mol | 1.09% | Download CIF |
| UMA Best | P212121 (19) | 9.414 | 9.683 | 14.306 | 90.00 | 90.00 | 90.00 | -919.551 eV | 0.38% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.303 | 9.643 | 14.108 | 90.00 | 90.00 | 90.00 | -922.998 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.180 | 9.499 | 14.271 | 90.00 | 90.00 | 90.00 | -81810.660 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.531 | 9.550 | 14.344 | 90.00 | 90.00 | 90.00 | -919.506 eV | 0.54% | 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.