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) | 9.924 | 10.928 | 13.151 | 90.00 | 105.80 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.576 | 11.486 | 12.645 | 90.00 | 106.06 | 90.00 | -892.196 eV | 2.10% | Download CIF |
| MACE-OFF | P21 (4) | 9.115 | 10.390 | 12.191 | 90.00 | 105.67 | 90.00 | -90330.882 kJ/mol | 3.41% | Download CIF |
| UMA Best | P21 (4) | 9.923 | 10.926 | 13.148 | 90.00 | 105.81 | 90.00 | -887.313 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 9.913 | 10.889 | 12.920 | 90.00 | 106.19 | 90.00 | -891.749 eV | 0.41% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.801 | 10.769 | 12.956 | 90.00 | 106.00 | 90.00 | -91333.212 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P21 (4) | 9.908 | 10.947 | 13.070 | 90.00 | 105.64 | 90.00 | -887.219 eV | 0.17% | 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.