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) | 7.438 | 20.711 | 12.687 | 90.00 | 122.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.292 | 19.889 | 12.652 | 90.00 | 122.15 | 90.00 | -1105.300 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 7.263 | 19.968 | 12.358 | 90.00 | 121.44 | 90.00 | -118836.569 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 7.441 | 20.715 | 12.692 | 90.00 | 122.01 | 90.00 | -1098.816 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.451 | 19.581 | 12.792 | 90.00 | 123.41 | 90.00 | -1105.226 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.309 | 19.643 | 12.431 | 90.00 | 121.57 | 90.00 | -118836.556 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.525 | 20.042 | 12.929 | 90.00 | 122.84 | 90.00 | -1098.717 eV | 1.13% | 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.