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) | 4.974 | 12.272 | 14.606 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.112 | 12.625 | 14.575 | 90.00 | 90.00 | 90.00 | -600.872 eV | 0.98% | Download CIF |
| MACE-OFF Best | P212121 (19) | 4.958 | 12.319 | 14.531 | 90.00 | 90.00 | 90.00 | -81166.199 kJ/mol | 0.20% | Download CIF |
| UMA | P212121 (19) | 5.038 | 12.478 | 14.743 | 90.00 | 90.00 | 90.00 | -599.237 eV | 0.65% | Download CIF |
| GAFF+MACE | P212121 (19) | 3.655 | 15.452 | 16.283 | 90.00 | 90.00 | 90.00 | -601.679 eV | 10.65% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.170 | 13.974 | 14.979 | 90.00 | 90.00 | 90.00 | -81166.272 kJ/mol | 5.43% | Download CIF |
| GAFF+UMA | P212121 (19) | 3.930 | 15.222 | 15.534 | 90.00 | 90.00 | 90.00 | -599.027 eV | 8.56% | 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.