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) | 26.606 | 6.168 | 13.815 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 25.137 | 5.649 | 14.023 | 90.00 | 90.00 | 90.00 | -1430.911 eV | 2.57% | Download CIF |
| MACE-OFF | Pna21 (33) | 26.137 | 5.962 | 13.739 | 90.00 | 90.00 | 90.00 | -234405.997 kJ/mol | 0.94% | Download CIF |
| UMA Best | Pna21 (33) | 26.368 | 6.216 | 13.774 | 90.00 | 90.00 | 90.00 | -1415.788 eV | 0.33% | Download CIF |
| GAFF+MACE | Pna21 (33) | 24.795 | 5.643 | 14.098 | 90.00 | 90.00 | 90.00 | -1431.903 eV | 2.90% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 26.296 | 6.004 | 13.507 | 90.00 | 90.00 | 90.00 | -234405.991 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | Pna21 (33) | 27.093 | 6.191 | 13.598 | 90.00 | 90.00 | 90.00 | -1415.387 eV | 0.63% | 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.