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) | 10.947 | 16.086 | 9.232 | 90.00 | 102.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.512 | 16.139 | 9.358 | 90.00 | 100.73 | 90.00 | -1106.605 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 10.780 | 15.836 | 9.085 | 90.00 | 102.73 | 90.00 | -160326.478 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 10.933 | 16.072 | 9.227 | 90.00 | 102.17 | 90.00 | -1100.652 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.514 | 16.135 | 9.357 | 90.00 | 100.72 | 90.00 | -1106.606 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.821 | 15.820 | 9.044 | 90.00 | 102.77 | 90.00 | -160326.492 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.812 | 16.046 | 9.329 | 90.00 | 102.08 | 90.00 | -1100.667 eV | 0.43% | 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.