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 (4) | 9.181 | 8.089 | 12.480 | 90.00 | 106.25 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 9.185 | 8.087 | 12.479 | 90.00 | 106.21 | 90.00 | -612.654 eV | 0.02% | Download CIF |
| MACE-OFF | P21 (4) | 9.045 | 7.795 | 12.399 | 90.00 | 106.64 | 90.00 | -67658.431 kJ/mol | 1.00% | Download CIF |
| UMA | P21 (4) | 9.187 | 8.094 | 12.491 | 90.00 | 106.25 | 90.00 | -609.971 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 9.160 | 8.041 | 12.473 | 90.00 | 106.38 | 90.00 | -612.655 eV | 0.16% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.993 | 7.810 | 12.436 | 90.00 | 107.11 | 90.00 | -67658.428 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21 (4) | 9.144 | 8.091 | 12.585 | 90.00 | 106.94 | 90.00 | -609.954 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.