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) | 8.013 | 10.383 | 10.524 | 90.00 | 90.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.210 | 10.309 | 10.601 | 90.00 | 92.93 | 90.00 | -595.406 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 7.681 | 10.113 | 10.702 | 90.00 | 91.77 | 90.00 | -71649.223 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 8.015 | 10.390 | 10.527 | 90.00 | 90.85 | 90.00 | -592.797 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.287 | 10.367 | 10.576 | 90.00 | 92.86 | 90.00 | -595.358 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.982 | 10.240 | 10.237 | 90.00 | 90.09 | 90.00 | -71649.164 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.122 | 10.483 | 10.480 | 90.00 | 90.15 | 90.00 | -592.715 eV | 0.52% | 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.