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) | 19.476 | 4.840 | 35.120 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 19.812 | 4.671 | 34.389 | 90.00 | 90.00 | 90.00 | -2319.166 eV | 1.22% | Download CIF |
| MACE-OFF | Pna21 (33) | 18.754 | 4.767 | 34.818 | 90.00 | 90.00 | 90.00 | -261230.128 kJ/mol | 1.01% | Download CIF |
| UMA Best | Pna21 (33) | 19.454 | 4.835 | 35.082 | 90.00 | 90.00 | 90.00 | -2310.907 eV | 0.05% | Download CIF |
| GAFF+MACE | Pna21 (33) | 20.950 | 4.423 | 34.647 | 90.00 | 90.00 | 90.00 | -2319.638 eV | 2.92% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 19.631 | 4.216 | 38.955 | 90.00 | 90.00 | 90.00 | -261228.315 kJ/mol | 4.10% | Download CIF |
| GAFF+UMA | Pna21 (33) | 20.221 | 4.254 | 39.375 | 90.00 | 90.00 | 90.00 | -2308.763 eV | 4.68% | 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.