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) | 6.906 | 8.652 | 12.818 | 90.00 | 94.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.055 | 8.038 | 13.327 | 90.00 | 98.58 | 90.00 | -525.715 eV | 2.59% | Download CIF |
| MACE-OFF | P21/c (14) | 6.752 | 8.207 | 12.899 | 90.00 | 93.03 | 90.00 | -67958.278 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 6.964 | 8.641 | 12.826 | 90.00 | 94.64 | 90.00 | -524.240 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.821 | 8.361 | 13.121 | 90.00 | 90.51 | 90.00 | -526.273 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.647 | 8.175 | 13.087 | 90.00 | 93.98 | 90.00 | -67958.283 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.994 | 8.592 | 12.899 | 90.00 | 94.56 | 90.00 | -524.183 eV | 0.45% | 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.