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 (4) | 10.828 | 7.261 | 12.010 | 90.00 | 94.40 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.648 | 7.272 | 11.899 | 90.00 | 93.75 | 90.00 | -617.037 eV | 0.52% | Download CIF |
| MACE-OFF | P21 (4) | 10.699 | 7.152 | 11.968 | 90.00 | 94.43 | 90.00 | -74704.200 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21 (4) | 10.839 | 7.268 | 12.026 | 90.00 | 94.40 | 90.00 | -613.989 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 10.428 | 7.372 | 11.962 | 90.00 | 92.10 | 90.00 | -617.049 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.592 | 7.126 | 11.942 | 90.00 | 92.81 | 90.00 | -74704.184 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21 (4) | 10.725 | 7.357 | 12.002 | 90.00 | 93.00 | 90.00 | -613.954 eV | 0.52% | 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.