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) | 20.531 | 12.197 | 7.912 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 20.310 | 12.079 | 7.812 | 90.00 | 90.00 | 90.00 | -1308.206 eV | 0.55% | Download CIF |
| MACE-OFF | Pna21 (33) | 20.306 | 12.136 | 7.888 | 90.00 | 90.00 | 90.00 | -143347.801 kJ/mol | 0.32% | Download CIF |
| UMA Best | Pna21 (33) | 20.537 | 12.200 | 7.914 | 90.00 | 90.00 | 90.00 | -1303.179 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 20.517 | 11.638 | 7.913 | 90.00 | 90.00 | 90.00 | -1308.113 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 20.320 | 11.958 | 7.944 | 90.00 | 90.00 | 90.00 | -143347.800 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | Pna21 (33) | 20.651 | 12.028 | 7.948 | 90.00 | 90.00 | 90.00 | -1303.185 eV | 0.40% | 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.