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 | P-1 (2) | 9.531 | 9.771 | 9.952 | 105.44 | 103.35 | 117.75 | - | - | Download CIF |
| MACE | P-1 (2) | 9.336 | 9.455 | 9.593 | 60.80 | 77.75 | 63.15 | -446.906 eV | 13.04% | Download CIF |
| MACE-OFF | P-1 (2) | 9.331 | 9.412 | 9.448 | 63.69 | 76.79 | 61.01 | -48555.125 kJ/mol | 13.38% | Download CIF |
| UMA Best | P-1 (2) | 9.534 | 9.745 | 9.889 | 104.97 | 103.49 | 117.95 | -444.809 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.133 | 9.179 | 10.161 | 110.31 | 99.83 | 111.16 | -446.690 eV | 5.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.029 | 9.291 | 9.674 | 102.68 | 105.24 | 114.20 | -48554.919 kJ/mol | 2.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.975 | 9.249 | 10.076 | 107.01 | 102.73 | 111.28 | -444.469 eV | 2.87% | 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.