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) | 32.259 | 7.365 | 6.107 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 31.961 | 7.338 | 6.028 | 90.00 | 90.00 | 90.00 | -1009.903 eV | 0.43% | Download CIF |
| MACE-OFF | Pna21 (33) | 32.033 | 7.224 | 6.090 | 90.00 | 90.00 | 90.00 | -128410.189 kJ/mol | 0.48% | Download CIF |
| UMA Best | Pna21 (33) | 32.296 | 7.373 | 6.113 | 90.00 | 90.00 | 90.00 | -1004.944 eV | 0.05% | Download CIF |
| GAFF+MACE | Pna21 (33) | 31.827 | 7.392 | 6.014 | 90.00 | 90.00 | 90.00 | -1009.871 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 31.674 | 7.325 | 6.082 | 90.00 | 90.00 | 90.00 | -128410.131 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | Pna21 (33) | 32.277 | 7.453 | 6.142 | 90.00 | 90.00 | 90.00 | -1004.805 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.