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) | 14.010 | 4.689 | 14.351 | 90.00 | 120.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.855 | 4.674 | 14.258 | 90.00 | 118.72 | 90.00 | -556.807 eV | 0.50% | Download CIF |
| MACE-OFF | P21/c (14) | 13.257 | 4.751 | 13.989 | 90.00 | 121.25 | 90.00 | -66185.936 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 13.926 | 4.671 | 14.230 | 90.00 | 120.13 | 90.00 | -557.205 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.853 | 4.322 | 14.916 | 90.00 | 116.19 | 90.00 | -556.771 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.737 | 4.030 | 15.170 | 90.00 | 116.38 | 90.00 | -66185.860 kJ/mol | 3.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.955 | 4.289 | 15.033 | 90.00 | 116.92 | 90.00 | -557.026 eV | 2.60% | 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.