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) | 7.462 | 8.613 | 21.565 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.181 | 8.306 | 21.115 | 90.00 | 90.00 | 90.00 | -951.589 eV | 1.57% | Download CIF |
| MACE-OFF | P212121 (19) | 7.245 | 8.507 | 21.240 | 90.00 | 90.00 | 90.00 | -108002.282 kJ/mol | 0.94% | Download CIF |
| UMA Best | P212121 (19) | 7.463 | 8.617 | 21.576 | 90.00 | 90.00 | 90.00 | -944.528 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.149 | 8.463 | 20.998 | 90.00 | 90.00 | 90.00 | -951.515 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.240 | 8.476 | 21.314 | 90.00 | 90.00 | 90.00 | -108002.224 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.489 | 8.643 | 21.345 | 90.00 | 90.00 | 90.00 | -944.388 eV | 0.29% | 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.