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) | 7.364 | 7.499 | 25.763 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.177 | 8.133 | 25.920 | 90.00 | 90.00 | 90.00 | -992.001 eV | 1.94% | Download CIF |
| MACE-OFF | P212121 (19) | 7.284 | 7.445 | 25.454 | 90.00 | 90.00 | 90.00 | -109835.210 kJ/mol | 0.50% | Download CIF |
| UMA Best | P212121 (19) | 7.325 | 7.632 | 25.773 | 90.00 | 90.00 | 90.00 | -987.778 eV | 0.39% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.157 | 8.101 | 26.149 | 90.00 | 90.00 | 90.00 | -991.879 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.331 | 7.588 | 25.010 | 90.00 | 90.00 | 90.00 | -109835.139 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.339 | 7.674 | 25.633 | 90.00 | 90.00 | 90.00 | -987.600 eV | 0.53% | 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.