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) | 14.480 | 6.339 | 8.935 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 14.366 | 6.218 | 9.086 | 90.00 | 90.00 | 90.00 | -514.967 eV | 0.73% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.816 | 6.634 | 9.053 | 90.00 | 90.00 | 90.00 | -87670.746 kJ/mol | 1.76% | Download CIF |
| UMA | Pna21 (33) | 14.567 | 6.382 | 8.982 | 90.00 | 90.00 | 90.00 | -513.105 eV | 0.30% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.439 | 6.122 | 9.104 | 90.00 | 90.00 | 90.00 | -514.964 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF Best | Pna21 (33) | 14.423 | 6.325 | 8.917 | 90.00 | 90.00 | 90.00 | -87670.650 kJ/mol | 0.14% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.956 | 6.166 | 8.975 | 90.00 | 90.00 | 90.00 | -513.031 eV | 1.08% | 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.