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) | 9.576 | 14.829 | 15.162 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.421 | 14.714 | 15.004 | 90.00 | 90.00 | 90.00 | -1546.925 eV | 0.57% | Download CIF |
| MACE-OFF | P212121 (19) | 9.509 | 14.406 | 14.889 | 90.00 | 90.00 | 90.00 | -156748.742 kJ/mol | 0.89% | Download CIF |
| UMA Best | P212121 (19) | 9.578 | 14.832 | 15.165 | 90.00 | 90.00 | 90.00 | -1536.852 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.383 | 14.429 | 15.202 | 90.00 | 90.00 | 90.00 | -1546.853 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.516 | 14.155 | 15.110 | 90.00 | 90.00 | 90.00 | -156748.755 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.553 | 14.760 | 15.084 | 90.00 | 90.00 | 90.00 | -1536.755 eV | 0.20% | 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.