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) | 23.382 | 5.927 | 11.137 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 23.446 | 5.927 | 11.181 | 90.00 | 90.00 | 90.00 | -965.537 eV | 0.11% | Download CIF |
| MACE-OFF | Pna21 (33) | 23.042 | 5.814 | 11.099 | 90.00 | 90.00 | 90.00 | -195108.137 kJ/mol | 0.62% | Download CIF |
| UMA | Pna21 (33) | 23.758 | 5.999 | 11.290 | 90.00 | 90.00 | 90.00 | -953.121 eV | 0.70% | Download CIF |
| GAFF+MACE | Pna21 (33) | 23.484 | 5.923 | 11.217 | 90.00 | 90.00 | 90.00 | -965.488 eV | 0.20% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 23.219 | 5.779 | 11.031 | 90.00 | 90.00 | 90.00 | -195108.121 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | Pna21 (33) | 24.058 | 5.964 | 11.264 | 90.00 | 90.00 | 90.00 | -953.090 eV | 0.77% | 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.