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) | 11.716 | 8.495 | 17.676 | 90.00 | 110.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.288 | 8.361 | 17.153 | 90.00 | 109.36 | 90.00 | -1061.108 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 11.872 | 8.658 | 14.329 | 90.00 | 106.14 | 90.00 | -143686.681 kJ/mol | 4.11% | Download CIF |
| UMA | P21/c (14) | 11.638 | 8.495 | 17.413 | 90.00 | 110.37 | 90.00 | -1058.036 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.295 | 8.354 | 17.294 | 90.00 | 110.12 | 90.00 | -1061.089 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.534 | 8.402 | 17.272 | 90.00 | 110.68 | 90.00 | -144932.162 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.713 | 8.468 | 17.534 | 90.00 | 111.40 | 90.00 | -1057.950 eV | 0.27% | 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.