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) | 10.668 | 8.958 | 10.308 | 90.00 | 115.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.326 | 8.798 | 10.277 | 90.00 | 115.71 | 90.00 | -603.731 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 10.535 | 8.709 | 10.172 | 90.00 | 116.63 | 90.00 | -68198.636 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 10.635 | 8.939 | 10.300 | 90.00 | 115.79 | 90.00 | -601.586 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.283 | 8.327 | 11.788 | 90.00 | 123.30 | 90.00 | -603.955 eV | 4.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.527 | 8.722 | 10.358 | 90.00 | 118.52 | 90.00 | -68198.638 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.579 | 8.879 | 10.436 | 90.00 | 119.15 | 90.00 | -601.530 eV | 0.81% | 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.