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) | 10.598 | 11.569 | 14.056 | 90.00 | 91.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.828 | 11.869 | 13.463 | 90.00 | 91.50 | 90.00 | -1192.471 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 10.464 | 11.416 | 13.969 | 90.00 | 91.28 | 90.00 | -137043.053 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21/c (14) | 10.622 | 11.571 | 14.060 | 90.00 | 91.28 | 90.00 | -1183.452 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.823 | 11.869 | 13.468 | 90.00 | 91.49 | 90.00 | -1192.471 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.419 | 11.256 | 14.079 | 90.00 | 90.87 | 90.00 | -137043.103 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.546 | 11.648 | 14.191 | 90.00 | 91.92 | 90.00 | -1183.330 eV | 0.41% | 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.