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) | 10.845 | 8.353 | 17.443 | 90.00 | 96.26 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.212 | 8.222 | 16.455 | 90.00 | 93.58 | 90.00 | -976.912 eV | 2.43% | Download CIF |
| MACE-OFF | P21 (4) | 10.584 | 8.097 | 17.169 | 90.00 | 96.19 | 90.00 | -126168.838 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21 (4) | 10.845 | 8.354 | 17.456 | 90.00 | 96.26 | 90.00 | -974.073 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.909 | 10.331 | 16.420 | 90.00 | 90.00 | 90.00 | -976.751 eV | 10.02% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.951 | 10.673 | 17.265 | 90.00 | 90.00 | 90.00 | -126168.577 kJ/mol | 9.83% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.157 | 10.879 | 17.488 | 90.00 | 90.00 | 90.00 | -973.524 eV | 9.79% | 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.