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) | 3.917 | 22.278 | 14.152 | 90.00 | 105.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.858 | 22.494 | 13.776 | 90.00 | 103.99 | 90.00 | -819.711 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 3.532 | 21.911 | 14.336 | 90.00 | 99.21 | 90.00 | -111522.272 kJ/mol | 2.70% | Download CIF |
| UMA Best | P21/c (14) | 3.917 | 22.279 | 14.166 | 90.00 | 105.37 | 90.00 | -817.987 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.866 | 22.715 | 13.485 | 90.00 | 102.25 | 90.00 | -819.738 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.541 | 21.890 | 14.343 | 90.00 | 99.40 | 90.00 | -111522.260 kJ/mol | 2.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.855 | 22.412 | 14.229 | 90.00 | 104.60 | 90.00 | -817.921 eV | 0.53% | 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.