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) | 13.244 | 9.470 | 7.144 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.320 | 9.429 | 6.682 | 90.00 | 90.00 | 90.00 | -583.754 eV | 1.24% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.116 | 9.259 | 7.077 | 90.00 | 90.00 | 90.00 | -78145.662 kJ/mol | 0.69% | Download CIF |
| UMA Best | Pna21 (33) | 13.254 | 9.476 | 7.148 | 90.00 | 90.00 | 90.00 | -580.403 eV | 0.03% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.277 | 9.529 | 6.623 | 90.00 | 90.00 | 90.00 | -583.750 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 13.224 | 9.853 | 6.602 | 90.00 | 90.00 | 90.00 | -78145.155 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | Pna21 (33) | 13.605 | 9.799 | 6.704 | 90.00 | 90.00 | 90.00 | -580.105 eV | 2.06% | 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.