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) | 8.981 | 9.443 | 14.068 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.732 | 9.251 | 14.143 | 90.00 | 90.00 | 90.00 | -784.816 eV | 0.89% | Download CIF |
| MACE-OFF | P212121 (19) | 8.664 | 9.017 | 14.026 | 90.00 | 90.00 | 90.00 | -89376.997 kJ/mol | 1.39% | Download CIF |
| UMA Best | P212121 (19) | 8.919 | 9.363 | 14.055 | 90.00 | 90.00 | 90.00 | -782.712 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.651 | 9.114 | 14.289 | 90.00 | 90.00 | 90.00 | -784.712 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.661 | 8.905 | 14.298 | 90.00 | 90.00 | 90.00 | -89376.962 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.811 | 9.140 | 14.378 | 90.00 | 90.00 | 90.00 | -782.688 eV | 1.22% | 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.