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) | 11.280 | 20.430 | 4.108 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.036 | 20.054 | 3.989 | 90.00 | 90.00 | 90.00 | -622.174 eV | 1.15% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.128 | 20.318 | 4.055 | 90.00 | 90.00 | 90.00 | -76803.721 kJ/mol | 0.53% | Download CIF |
| UMA Best | Pna21 (33) | 11.288 | 20.451 | 4.110 | 90.00 | 90.00 | 90.00 | -620.069 eV | 0.04% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.688 | 20.426 | 3.965 | 90.00 | 90.00 | 90.00 | -622.180 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 10.288 | 21.542 | 4.044 | 90.00 | 90.00 | 90.00 | -76803.555 kJ/mol | 2.63% | Download CIF |
| GAFF+UMA | Pna21 (33) | 10.464 | 21.503 | 4.141 | 90.00 | 90.00 | 90.00 | -619.922 eV | 2.21% | 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.