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) | 9.206 | 9.017 | 21.187 | 90.00 | 102.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.267 | 9.000 | 20.937 | 90.00 | 102.91 | 90.00 | -1088.051 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 9.090 | 8.909 | 21.130 | 90.00 | 103.06 | 90.00 | -132244.087 kJ/mol | 0.49% | Download CIF |
| UMA Best | P21/c (14) | 9.216 | 9.007 | 21.220 | 90.00 | 102.70 | 90.00 | -1083.760 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.312 | 7.948 | 21.296 | 90.00 | 96.19 | 90.00 | -1089.261 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.926 | 7.994 | 19.822 | 90.00 | 100.61 | 90.00 | -132244.291 kJ/mol | 4.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.413 | 8.060 | 19.985 | 90.00 | 100.94 | 90.00 | -1083.673 eV | 5.06% | 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.