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) | 13.696 | 13.634 | 9.271 | 90.00 | 104.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.543 | 13.943 | 9.157 | 90.00 | 104.95 | 90.00 | -1181.360 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 13.495 | 13.602 | 9.136 | 90.00 | 105.52 | 90.00 | -118694.644 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21/c (14) | 13.697 | 13.638 | 9.272 | 90.00 | 104.97 | 90.00 | -1175.885 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.457 | 13.694 | 9.301 | 90.00 | 105.25 | 90.00 | -1181.300 eV | 0.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.141 | 13.310 | 9.288 | 90.00 | 106.15 | 90.00 | -118694.854 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.564 | 13.569 | 9.232 | 90.00 | 103.71 | 90.00 | -1175.907 eV | 0.43% | 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.