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) | 7.403 | 38.456 | 6.796 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 6.901 | 38.358 | 6.845 | 90.00 | 90.00 | 90.00 | -1327.554 eV | 1.29% | Download CIF |
| MACE-OFF | Pna21 (33) | 7.275 | 37.882 | 6.716 | 90.00 | 90.00 | 90.00 | -151990.662 kJ/mol | 0.73% | Download CIF |
| UMA Best | Pna21 (33) | 7.406 | 38.475 | 6.799 | 90.00 | 90.00 | 90.00 | -1321.317 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 6.905 | 38.319 | 6.871 | 90.00 | 90.00 | 90.00 | -1327.548 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.310 | 37.741 | 6.710 | 90.00 | 90.00 | 90.00 | -151990.549 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | Pna21 (33) | 7.465 | 38.075 | 6.843 | 90.00 | 90.00 | 90.00 | -1321.168 eV | 0.42% | 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.