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) | 28.320 | 12.357 | 20.392 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 27.243 | 11.934 | 20.097 | 90.00 | 90.00 | 90.00 | -4755.600 eV | 1.45% | Download CIF |
| MACE-OFF | Pna21 (33) | 27.632 | 12.245 | 20.362 | 90.00 | 90.00 | 90.00 | -533420.367 kJ/mol | 0.58% | Download CIF |
| UMA Best | Pna21 (33) | 28.323 | 12.358 | 20.395 | 90.00 | 90.00 | 90.00 | -4741.287 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 28.098 | 11.658 | 19.594 | 90.00 | 90.00 | 90.00 | -4754.242 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 27.833 | 12.073 | 20.110 | 90.00 | 90.00 | 90.00 | -533417.982 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | Pna21 (33) | 28.487 | 12.304 | 20.237 | 90.00 | 90.00 | 90.00 | -4739.028 eV | 0.30% | 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.