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) | 6.962 | 36.328 | 6.967 | 90.00 | 117.64 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.861 | 35.861 | 6.893 | 90.00 | 117.32 | 90.00 | -1024.089 eV | 0.66% | Download CIF |
| MACE-OFF | P21 (4) | 6.789 | 35.177 | 6.883 | 90.00 | 113.84 | 90.00 | -114578.950 kJ/mol | 1.49% | Download CIF |
| UMA | P21 (4) | 7.001 | 36.520 | 7.002 | 90.00 | 117.53 | 90.00 | -1019.755 eV | 0.28% | Download CIF |
| GAFF+MACE | P21 (4) | 6.842 | 35.440 | 6.876 | 90.00 | 116.76 | 90.00 | -1024.004 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.815 | 35.175 | 6.920 | 90.00 | 115.86 | 90.00 | -114578.848 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA Best | P21 (4) | 6.989 | 36.396 | 6.997 | 90.00 | 117.44 | 90.00 | -1019.704 eV | 0.19% | 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.