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) | 6.453 | 11.221 | 17.045 | 90.00 | 101.89 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.447 | 11.208 | 17.107 | 90.00 | 101.62 | 90.00 | -819.183 eV | 0.12% | Download CIF |
| MACE-OFF | P21/c (14) | 6.227 | 10.935 | 16.620 | 90.00 | 100.22 | 90.00 | -85456.641 kJ/mol | 1.58% | Download CIF |
| UMA | P21/c (14) | 6.359 | 10.970 | 17.171 | 90.00 | 100.77 | 90.00 | -816.343 eV | 0.84% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.279 | 10.475 | 18.248 | 90.00 | 100.63 | 90.00 | -819.329 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.120 | 10.630 | 17.542 | 90.00 | 98.51 | 90.00 | -85456.574 kJ/mol | 2.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.242 | 10.641 | 17.947 | 90.00 | 99.61 | 90.00 | -816.297 eV | 2.50% | 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.