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 | P212121 (19) | 6.160 | 8.670 | 10.670 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.030 | 10.142 | 8.785 | 90.00 | 90.00 | 90.00 | -385.436 eV | 6.12% | Download CIF |
| MACE-OFF | Pbca (61) | 5.680 | 10.404 | 8.982 | 90.00 | 90.00 | 90.00 | -64888.856 kJ/mol | 7.27% | Download CIF |
| UMA Best | P212121 (19) | 6.206 | 8.753 | 10.708 | 90.00 | 90.00 | 90.00 | -383.874 eV | 0.34% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.011 | 10.133 | 8.800 | 90.00 | 90.00 | 90.00 | -385.434 eV | 6.14% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.229 | 10.360 | 8.908 | 90.00 | 90.00 | 90.00 | -65302.815 kJ/mol | 6.19% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.247 | 10.564 | 8.788 | 90.00 | 90.00 | 90.00 | -383.854 eV | 6.81% | 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.