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) | 5.579 | 8.023 | 22.007 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.409 | 7.484 | 22.408 | 90.00 | 90.00 | 90.00 | -617.808 eV | 1.93% | Download CIF |
| MACE-OFF | P212121 (19) | 5.294 | 8.917 | 20.753 | 90.00 | 90.00 | 90.00 | -112790.723 kJ/mol | 3.66% | Download CIF |
| UMA Best | P212121 (19) | 5.658 | 8.175 | 22.214 | 90.00 | 90.00 | 90.00 | -613.778 eV | 0.71% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.204 | 7.937 | 22.124 | 90.00 | 90.00 | 90.00 | -617.611 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.321 | 8.656 | 20.941 | 90.00 | 90.00 | 90.00 | -112790.657 kJ/mol | 2.89% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.671 | 8.359 | 22.271 | 90.00 | 90.00 | 90.00 | -613.534 eV | 1.17% | 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.