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) | 9.887 | 10.424 | 11.389 | 116.16 | 95.79 | 91.41 | - | - | Download CIF |
| MACE Best | P-1 (2) | 9.887 | 10.424 | 11.389 | 116.16 | 95.79 | 91.41 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 10.087 | 10.962 | 11.017 | 61.39 | 80.38 | 86.35 | -133954.167 kJ/mol | 8.71% | Download CIF |
| UMA | P-1 (2) | 10.103 | 10.695 | 11.665 | 116.54 | 95.92 | 91.51 | -604.459 eV | 1.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.887 | 10.424 | 11.389 | 116.16 | 95.79 | 91.41 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.091 | 10.927 | 11.124 | 119.28 | 94.48 | 91.74 | -133953.937 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.406 | 11.130 | 11.298 | 62.16 | 81.55 | 87.62 | -604.192 eV | 8.81% | 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.