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 | Cc (9) | 9.003 | 19.352 | 6.974 | 90.00 | 126.60 | 90.00 | - | - | Download CIF |
| MACE Best | Cc (9) | 9.003 | 19.352 | 6.974 | 90.00 | 126.60 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Cc (9) | 8.798 | 19.288 | 6.957 | 90.00 | 127.36 | 90.00 | -72348.234 kJ/mol | 0.55% | Download CIF |
| UMA | Cc (9) | 9.007 | 19.374 | 6.982 | 90.00 | 126.63 | 90.00 | -634.851 eV | 0.05% | Download CIF |
| GAFF+MACE | Cc (9) | 9.003 | 19.352 | 6.974 | 90.00 | 126.60 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 8.909 | 19.536 | 6.964 | 90.00 | 129.65 | 90.00 | -72348.272 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | Cc (9) | 9.096 | 19.601 | 7.007 | 90.00 | 128.41 | 90.00 | -634.945 eV | 0.63% | 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.