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) | 16.958 | 8.934 | 10.351 | 90.00 | 94.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.788 | 8.936 | 10.184 | 90.00 | 93.78 | 90.00 | -1136.376 eV | 0.49% | Download CIF |
| MACE-OFF | P21/c (14) | 16.382 | 8.829 | 10.228 | 90.00 | 96.23 | 90.00 | -179385.436 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 16.947 | 8.936 | 10.344 | 90.00 | 94.34 | 90.00 | -1134.460 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.730 | 8.937 | 10.048 | 90.00 | 94.74 | 90.00 | -1136.392 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.344 | 8.835 | 10.234 | 90.00 | 95.77 | 90.00 | -179385.372 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.995 | 8.959 | 10.269 | 90.00 | 94.65 | 90.00 | -1134.445 eV | 0.25% | 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.