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) | 9.932 | 22.860 | 7.679 | 90.00 | 102.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.022 | 22.858 | 7.626 | 90.00 | 104.88 | 90.00 | -1195.537 eV | 0.52% | Download CIF |
| MACE-OFF | P21/c (14) | 9.634 | 20.045 | 7.926 | 90.00 | 102.75 | 90.00 | -121337.617 kJ/mol | 3.15% | Download CIF |
| UMA Best | P21/c (14) | 9.930 | 22.856 | 7.679 | 90.00 | 102.14 | 90.00 | -1188.919 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.918 | 23.191 | 7.536 | 90.00 | 104.25 | 90.00 | -1195.532 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.745 | 22.561 | 7.516 | 90.00 | 102.38 | 90.00 | -122683.785 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.833 | 22.863 | 7.662 | 90.00 | 101.77 | 90.00 | -1188.834 eV | 0.24% | 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.