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) | 7.445 | 12.465 | 16.095 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.256 | 12.355 | 15.884 | 90.00 | 90.00 | 90.00 | -998.250 eV | 0.79% | Download CIF |
| MACE-OFF | P212121 (19) | 7.414 | 12.284 | 15.928 | 90.00 | 90.00 | 90.00 | -108116.758 kJ/mol | 0.48% | Download CIF |
| UMA Best | P212121 (19) | 7.448 | 12.452 | 15.992 | 90.00 | 90.00 | 90.00 | -995.950 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.396 | 11.997 | 15.802 | 90.00 | 90.00 | 90.00 | -997.971 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.434 | 12.036 | 16.002 | 90.00 | 90.00 | 90.00 | -108116.805 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.479 | 12.201 | 16.055 | 90.00 | 90.00 | 90.00 | -995.922 eV | 0.47% | 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.