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/c (14) | 5.664 | 5.373 | 12.119 | 90.00 | 115.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.606 | 5.479 | 12.780 | 90.00 | 113.05 | 90.00 | -216.892 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 5.791 | 5.671 | 10.921 | 90.00 | 117.22 | 90.00 | -34924.246 kJ/mol | 3.08% | Download CIF |
| UMA Best | P21/c (14) | 5.651 | 5.403 | 12.154 | 90.00 | 115.51 | 90.00 | -215.842 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.563 | 5.379 | 12.799 | 90.00 | 113.50 | 90.00 | -216.875 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.777 | 5.690 | 10.893 | 90.00 | 117.00 | 90.00 | -34924.246 kJ/mol | 3.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.415 | 5.613 | 11.863 | 90.00 | 111.78 | 90.00 | -215.850 eV | 2.20% | 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.