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 | P21/c (14) | 8.136 | 6.779 | 12.794 | 90.00 | 121.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.934 | 6.802 | 12.579 | 90.00 | 118.82 | 90.00 | -400.579 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 8.138 | 6.656 | 12.498 | 90.00 | 121.04 | 90.00 | -55768.513 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 8.131 | 6.784 | 12.810 | 90.00 | 121.04 | 90.00 | -397.744 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.934 | 6.808 | 12.630 | 90.00 | 118.49 | 90.00 | -400.560 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.128 | 6.592 | 12.595 | 90.00 | 120.84 | 90.00 | -55768.454 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.158 | 6.833 | 13.020 | 90.00 | 119.02 | 90.00 | -397.668 eV | 0.66% | 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.