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 | Pna21 (33) | 23.516 | 5.364 | 21.872 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 23.585 | 4.925 | 22.967 | 90.00 | 90.00 | 90.00 | -1742.712 eV | 2.25% | Download CIF |
| MACE-OFF | Pna21 (33) | 23.201 | 5.134 | 21.271 | 90.00 | 90.00 | 90.00 | -182984.031 kJ/mol | 1.40% | Download CIF |
| UMA Best | Pna21 (33) | 23.568 | 5.310 | 21.779 | 90.00 | 90.00 | 90.00 | -1736.271 eV | 0.28% | Download CIF |
| GAFF+MACE | Pna21 (33) | 25.626 | 4.920 | 20.269 | 90.00 | 90.00 | 90.00 | -1740.902 eV | 4.10% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 25.419 | 4.994 | 20.066 | 90.00 | 90.00 | 90.00 | -182982.803 kJ/mol | 3.88% | Download CIF |
| GAFF+UMA | Pna21 (33) | 25.773 | 5.035 | 20.421 | 90.00 | 90.00 | 90.00 | -1734.711 eV | 3.73% | 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.