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) | 5.534 | 16.612 | 26.533 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.335 | 17.210 | 26.120 | 90.00 | 90.00 | 90.00 | -1700.361 eV | 1.46% | Download CIF |
| MACE-OFF | P212121 (19) | 5.417 | 16.408 | 26.256 | 90.00 | 90.00 | 90.00 | -195093.228 kJ/mol | 0.73% | Download CIF |
| UMA Best | P212121 (19) | 5.535 | 16.616 | 26.544 | 90.00 | 90.00 | 90.00 | -1692.911 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.343 | 17.177 | 26.171 | 90.00 | 90.00 | 90.00 | -1700.365 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.418 | 16.334 | 26.317 | 90.00 | 90.00 | 90.00 | -195093.218 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.558 | 16.549 | 26.661 | 90.00 | 90.00 | 90.00 | -1692.753 eV | 0.22% | 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.