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) | 9.389 | 10.624 | 21.277 | 90.00 | 115.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.581 | 10.117 | 21.617 | 90.00 | 115.80 | 90.00 | -1309.812 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 9.275 | 10.519 | 20.790 | 90.00 | 114.42 | 90.00 | -137434.860 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 9.392 | 10.627 | 21.284 | 90.00 | 115.40 | 90.00 | -1306.692 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.457 | 10.391 | 21.172 | 90.00 | 115.18 | 90.00 | -1309.492 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.289 | 10.577 | 20.654 | 90.00 | 114.19 | 90.00 | -137434.724 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.447 | 10.664 | 21.042 | 90.00 | 115.02 | 90.00 | -1306.479 eV | 0.39% | 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.