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 | P21/c (14) | 11.354 | 18.110 | 10.469 | 90.00 | 100.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.991 | 17.943 | 10.194 | 90.00 | 102.21 | 90.00 | -1434.094 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 11.358 | 18.098 | 10.469 | 90.00 | 100.00 | 90.00 | -157851.503 kJ/mol | 0.03% | Download CIF |
| UMA Best | P21/c (14) | 11.355 | 18.095 | 10.471 | 90.00 | 100.12 | 90.00 | -1426.868 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.476 | 18.074 | 10.195 | 90.00 | 98.68 | 90.00 | -1433.855 eV | 9.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.633 | 18.053 | 10.455 | 90.00 | 98.51 | 90.00 | -157851.687 kJ/mol | 8.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.614 | 17.921 | 10.572 | 90.00 | 99.43 | 90.00 | -1426.700 eV | 8.83% | 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.