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) | 7.674 | 11.176 | 13.326 | 90.00 | 112.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.402 | 10.676 | 13.088 | 90.00 | 111.94 | 90.00 | -690.427 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 7.808 | 10.811 | 12.969 | 90.00 | 114.00 | 90.00 | -109904.461 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 7.699 | 11.216 | 13.362 | 90.00 | 112.57 | 90.00 | -687.350 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.402 | 10.562 | 13.067 | 90.00 | 110.81 | 90.00 | -690.406 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.846 | 10.760 | 12.929 | 90.00 | 113.47 | 90.00 | -109904.465 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.744 | 11.265 | 13.178 | 90.00 | 110.87 | 90.00 | -687.343 eV | 0.64% | 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.