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) | 10.923 | 10.326 | 14.814 | 90.00 | 92.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.119 | 9.751 | 14.252 | 90.00 | 96.48 | 90.00 | -1109.650 eV | 2.21% | Download CIF |
| MACE-OFF | P21/c (14) | 10.434 | 10.340 | 14.476 | 90.00 | 95.32 | 90.00 | -132825.703 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 10.753 | 10.357 | 14.694 | 90.00 | 93.84 | 90.00 | -1105.034 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.125 | 9.724 | 14.270 | 90.00 | 96.45 | 90.00 | -1109.646 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.316 | 10.230 | 14.617 | 90.00 | 98.26 | 90.00 | -132826.046 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.742 | 10.326 | 14.732 | 90.00 | 94.86 | 90.00 | -1105.038 eV | 0.57% | 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.