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) | 8.137 | 6.750 | 12.768 | 90.00 | 121.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.934 | 6.796 | 12.574 | 90.00 | 118.78 | 90.00 | -400.580 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 8.139 | 6.652 | 12.514 | 90.00 | 121.13 | 90.00 | -55768.512 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21/c (14) | 8.136 | 6.773 | 12.809 | 90.00 | 121.15 | 90.00 | -397.745 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.933 | 6.810 | 12.629 | 90.00 | 118.49 | 90.00 | -400.560 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.128 | 6.592 | 12.594 | 90.00 | 120.88 | 90.00 | -55768.456 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.147 | 6.824 | 12.984 | 90.00 | 119.05 | 90.00 | -397.662 eV | 0.68% | 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.