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) | 12.131 | 8.156 | 13.065 | 90.00 | 92.70 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.176 | 7.393 | 12.789 | 90.00 | 95.57 | 90.00 | -809.758 eV | 2.24% | Download CIF |
| MACE-OFF | P21 (4) | 11.893 | 7.198 | 12.619 | 90.00 | 108.18 | 90.00 | -102585.526 kJ/mol | 4.29% | Download CIF |
| UMA Best | P21 (4) | 12.109 | 8.104 | 13.077 | 90.00 | 92.73 | 90.00 | -806.704 eV | 0.15% | Download CIF |
| GAFF+MACE | P21 (4) | 11.876 | 7.581 | 13.027 | 90.00 | 93.93 | 90.00 | -809.402 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.879 | 7.777 | 12.897 | 90.00 | 93.70 | 90.00 | -103504.670 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21 (4) | 12.113 | 8.046 | 13.068 | 90.00 | 92.51 | 90.00 | -806.680 eV | 0.27% | 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.