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) | 6.632 | 9.823 | 9.847 | 90.00 | 104.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.819 | 9.382 | 10.119 | 90.00 | 105.57 | 90.00 | -371.310 eV | 1.77% | Download CIF |
| MACE-OFF | P21/c (14) | 6.837 | 9.501 | 9.992 | 90.00 | 107.48 | 90.00 | -75081.682 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 6.760 | 9.975 | 9.953 | 90.00 | 104.52 | 90.00 | -368.575 eV | 0.77% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.851 | 9.252 | 10.140 | 90.00 | 104.69 | 90.00 | -371.317 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.848 | 9.485 | 10.008 | 90.00 | 107.53 | 90.00 | -75081.681 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.871 | 9.849 | 9.884 | 90.00 | 103.17 | 90.00 | -368.571 eV | 0.84% | 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.