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) | 5.617 | 8.245 | 9.023 | 90.00 | 92.65 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.648 | 8.130 | 8.581 | 90.00 | 90.01 | 90.00 | -284.267 eV | 1.39% | Download CIF |
| MACE-OFF | P21 (4) | 5.449 | 8.131 | 9.117 | 90.00 | 93.96 | 90.00 | -34241.553 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21 (4) | 5.633 | 8.266 | 9.053 | 90.00 | 92.71 | 90.00 | -283.087 eV | 0.15% | Download CIF |
| GAFF+MACE | P21 (4) | 5.769 | 8.003 | 8.532 | 90.00 | 90.36 | 90.00 | -284.270 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.498 | 7.956 | 9.267 | 90.00 | 94.68 | 90.00 | -34241.563 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21 (4) | 5.827 | 8.062 | 9.026 | 90.00 | 93.74 | 90.00 | -283.078 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.