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) | 7.243 | 6.990 | 11.803 | 90.00 | 112.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.579 | 7.117 | 11.238 | 90.00 | 112.60 | 90.00 | -389.927 eV | 1.90% | Download CIF |
| MACE-OFF | P21/c (14) | 7.146 | 6.922 | 11.677 | 90.00 | 112.10 | 90.00 | -41393.116 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21/c (14) | 7.221 | 6.984 | 11.766 | 90.00 | 112.28 | 90.00 | -389.479 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.394 | 6.677 | 10.647 | 90.00 | 123.55 | 90.00 | -389.714 eV | 8.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.986 | 6.482 | 11.225 | 90.00 | 125.79 | 90.00 | -41392.754 kJ/mol | 7.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.291 | 6.689 | 11.147 | 90.00 | 124.87 | 90.00 | -388.825 eV | 7.52% | 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.