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 | Pbca (61) | 11.757 | 12.706 | 13.594 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.534 | 13.381 | 13.122 | 90.00 | 90.00 | 90.00 | -1335.917 eV | 1.78% | Download CIF |
| MACE-OFF | Pbca (61) | 11.910 | 12.203 | 13.615 | 90.00 | 90.00 | 90.00 | -256664.485 kJ/mol | 0.90% | Download CIF |
| UMA | Pbca (61) | 11.919 | 12.874 | 13.739 | 90.00 | 90.00 | 90.00 | -1328.509 eV | 0.63% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.529 | 13.389 | 13.124 | 90.00 | 90.00 | 90.00 | -1335.916 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.059 | 12.109 | 13.513 | 90.00 | 90.00 | 90.00 | -256664.477 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 12.096 | 12.772 | 13.628 | 90.00 | 90.00 | 90.00 | -1328.444 eV | 0.61% | 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.