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) | 5.132 | 14.268 | 10.437 | 90.00 | 98.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.470 | 13.950 | 10.064 | 90.00 | 96.38 | 90.00 | -536.212 eV | 2.27% | Download CIF |
| MACE-OFF | P21/c (14) | 5.098 | 14.118 | 10.311 | 90.00 | 99.47 | 90.00 | -81910.331 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 5.149 | 14.315 | 10.464 | 90.00 | 98.65 | 90.00 | -532.254 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.653 | 13.882 | 9.795 | 90.00 | 95.78 | 90.00 | -536.182 eV | 3.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.142 | 14.228 | 10.133 | 90.00 | 100.04 | 90.00 | -81910.329 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.329 | 14.397 | 10.079 | 90.00 | 98.54 | 90.00 | -532.198 eV | 1.37% | 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.