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) | 8.970 | 9.420 | 14.120 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.740 | 9.241 | 14.145 | 90.00 | 90.00 | 90.00 | -784.815 eV | 0.77% | Download CIF |
| MACE-OFF | P212121 (19) | 8.665 | 9.019 | 14.027 | 90.00 | 90.00 | 90.00 | -89376.996 kJ/mol | 1.39% | Download CIF |
| UMA Best | P212121 (19) | 8.918 | 9.353 | 14.081 | 90.00 | 90.00 | 90.00 | -782.713 eV | 0.26% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.636 | 9.104 | 14.338 | 90.00 | 90.00 | 90.00 | -784.697 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.661 | 8.905 | 14.298 | 90.00 | 90.00 | 90.00 | -89376.962 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.811 | 9.140 | 14.378 | 90.00 | 90.00 | 90.00 | -782.688 eV | 1.10% | 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.