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) | 15.826 | 10.293 | 27.171 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 15.583 | 10.116 | 26.638 | 90.00 | 90.00 | 90.00 | -2899.188 eV | 0.87% | Download CIF |
| MACE-OFF | Pna21 (33) | 15.622 | 10.259 | 27.003 | 90.00 | 90.00 | 90.00 | -312705.431 kJ/mol | 0.37% | Download CIF |
| UMA Best | Pna21 (33) | 15.829 | 10.294 | 27.175 | 90.00 | 90.00 | 90.00 | -2888.217 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 15.411 | 10.130 | 26.649 | 90.00 | 90.00 | 90.00 | -2899.349 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 15.749 | 10.203 | 26.964 | 90.00 | 90.00 | 90.00 | -312705.261 kJ/mol | 0.35% | Download CIF |
| GAFF+UMA | Pna21 (33) | 15.856 | 10.229 | 27.167 | 90.00 | 90.00 | 90.00 | -2887.986 eV | 0.14% | 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.