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 | P1 (1) | 7.269 | 7.353 | 11.053 | 94.40 | 107.08 | 102.02 | - | - | Download CIF |
| MACE | P1 (1) | 7.075 | 7.227 | 10.699 | 94.77 | 108.69 | 103.22 | -370.496 eV | 1.56% | Download CIF |
| MACE-OFF | P1 (1) | 7.156 | 7.167 | 10.748 | 93.02 | 108.70 | 101.92 | -39165.577 kJ/mol | 1.43% | Download CIF |
| UMA Best | P1 (1) | 7.253 | 7.329 | 11.019 | 94.21 | 107.24 | 102.02 | -369.037 eV | 0.18% | Download CIF |
| GAFF+MACE | P1 (1) | 7.066 | 7.267 | 10.697 | 76.35 | 70.73 | 76.82 | -370.485 eV | 8.57% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.117 | 7.172 | 10.813 | 93.22 | 107.82 | 101.36 | -39165.565 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P1 (1) | 7.125 | 7.312 | 11.062 | 94.11 | 106.75 | 100.85 | -369.010 eV | 0.60% | 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.