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 | Pna21 (33) | 9.844 | 32.312 | 5.368 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 9.760 | 32.096 | 5.326 | 90.00 | 90.00 | 90.00 | -1146.278 eV | 0.38% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.722 | 32.557 | 5.227 | 90.00 | 90.00 | 90.00 | -135074.385 kJ/mol | 0.77% | Download CIF |
| UMA Best | Pna21 (33) | 9.848 | 32.602 | 5.346 | 90.00 | 90.00 | 90.00 | -1142.588 eV | 0.22% | Download CIF |
| GAFF+MACE | Pna21 (33) | 9.600 | 31.887 | 5.406 | 90.00 | 90.00 | 90.00 | -1146.250 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.443 | 32.501 | 5.370 | 90.00 | 90.00 | 90.00 | -135074.474 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | Pna21 (33) | 9.615 | 32.474 | 5.489 | 90.00 | 90.00 | 90.00 | -1142.475 eV | 0.85% | 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.