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 (4) | 10.969 | 8.431 | 15.808 | 90.00 | 105.54 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.758 | 8.112 | 15.919 | 90.00 | 108.24 | 90.00 | -925.067 eV | 1.32% | Download CIF |
| MACE-OFF | P21 (4) | 10.711 | 8.201 | 15.408 | 90.00 | 103.99 | 90.00 | -100887.675 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21 (4) | 10.930 | 8.400 | 15.754 | 90.00 | 105.56 | 90.00 | -921.808 eV | 0.18% | Download CIF |
| GAFF+MACE | P21 (4) | 10.824 | 8.142 | 15.687 | 90.00 | 105.02 | 90.00 | -924.949 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.726 | 8.241 | 15.239 | 90.00 | 102.86 | 90.00 | -100887.651 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21 (4) | 10.863 | 8.390 | 15.452 | 90.00 | 103.57 | 90.00 | -921.728 eV | 0.80% | 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.