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) | 7.340 | 11.760 | 15.060 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 7.350 | 11.709 | 14.928 | 90.00 | 90.00 | 90.00 | -963.614 eV | 0.24% | Download CIF |
| MACE-OFF | P212121 (19) | 7.166 | 11.514 | 15.092 | 90.00 | 90.00 | 90.00 | -103963.183 kJ/mol | 0.78% | Download CIF |
| UMA | P212121 (19) | 7.387 | 11.803 | 15.165 | 90.00 | 90.00 | 90.00 | -958.437 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.394 | 11.655 | 14.900 | 90.00 | 90.00 | 90.00 | -963.606 eV | 0.45% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.236 | 11.501 | 15.041 | 90.00 | 90.00 | 90.00 | -103963.134 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.452 | 11.718 | 15.104 | 90.00 | 90.00 | 90.00 | -958.429 eV | 0.36% | 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.