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) | 6.358 | 7.349 | 35.968 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.102 | 7.175 | 35.358 | 90.00 | 90.00 | 90.00 | -1095.086 eV | 1.35% | Download CIF |
| MACE-OFF | P212121 (19) | 6.272 | 7.265 | 35.866 | 90.00 | 90.00 | 90.00 | -122878.431 kJ/mol | 0.47% | Download CIF |
| UMA | P212121 (19) | 6.378 | 7.396 | 36.077 | 90.00 | 90.00 | 90.00 | -1089.425 eV | 0.21% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.103 | 7.174 | 35.436 | 90.00 | 90.00 | 90.00 | -1095.087 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.246 | 7.264 | 35.533 | 90.00 | 90.00 | 90.00 | -122878.479 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 6.362 | 7.407 | 35.995 | 90.00 | 90.00 | 90.00 | -1089.394 eV | 0.15% | 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.