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) | 14.707 | 6.781 | 9.708 | 90.00 | 101.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.560 | 6.734 | 9.423 | 90.00 | 97.16 | 90.00 | -622.186 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 14.474 | 6.744 | 9.432 | 90.00 | 100.14 | 90.00 | -74099.323 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 14.710 | 6.777 | 9.647 | 90.00 | 101.12 | 90.00 | -621.921 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.585 | 6.580 | 10.001 | 90.00 | 103.34 | 90.00 | -622.068 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.455 | 6.702 | 9.782 | 90.00 | 103.57 | 90.00 | -74099.445 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.800 | 6.719 | 9.925 | 90.00 | 104.18 | 90.00 | -621.676 eV | 1.82% | 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.