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) | 14.127 | 7.929 | 19.448 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.815 | 7.757 | 19.104 | 90.00 | 90.00 | 90.00 | -1485.214 eV | 1.02% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.622 | 7.744 | 18.980 | 90.00 | 90.00 | 90.00 | -157930.466 kJ/mol | 1.38% | Download CIF |
| UMA Best | Pna21 (33) | 14.016 | 7.917 | 19.303 | 90.00 | 90.00 | 90.00 | -1474.400 eV | 0.28% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.822 | 7.678 | 19.148 | 90.00 | 90.00 | 90.00 | -1485.208 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 13.710 | 7.686 | 19.022 | 90.00 | 90.00 | 90.00 | -157930.397 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.077 | 7.796 | 19.305 | 90.00 | 90.00 | 90.00 | -1474.346 eV | 0.46% | 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.