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) | 7.624 | 8.012 | 24.486 | 90.00 | 99.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.664 | 8.409 | 24.339 | 90.00 | 99.44 | 90.00 | -1031.121 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 7.892 | 7.801 | 22.372 | 90.00 | 94.88 | 90.00 | -101910.885 kJ/mol | 2.87% | Download CIF |
| UMA Best | P21/c (14) | 7.627 | 8.155 | 24.070 | 90.00 | 98.92 | 90.00 | -1027.177 eV | 0.62% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.395 | 7.859 | 25.576 | 90.00 | 98.37 | 90.00 | -1033.183 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.485 | 7.483 | 24.908 | 90.00 | 98.24 | 90.00 | -101912.466 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.530 | 7.849 | 24.926 | 90.00 | 98.96 | 90.00 | -1029.728 eV | 0.87% | 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.