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) | 8.724 | 8.862 | 9.710 | 86.59 | 68.33 | 87.35 | - | - | Download CIF |
| MACE | P-1 (2) | 8.461 | 8.932 | 9.497 | 66.08 | 83.09 | 85.23 | -478.156 eV | 4.46% | Download CIF |
| MACE-OFF | P-1 (2) | 8.482 | 8.640 | 9.426 | 87.44 | 69.86 | 89.29 | -49762.083 kJ/mol | 1.77% | Download CIF |
| UMA Best | P-1 (2) | 8.716 | 8.856 | 9.706 | 86.59 | 68.37 | 87.40 | -476.920 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.465 | 9.193 | 9.428 | 63.46 | 87.96 | 85.78 | -478.209 eV | 5.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.186 | 9.110 | 9.534 | 115.30 | 92.65 | 90.32 | -49761.927 kJ/mol | 6.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.479 | 9.597 | 9.655 | 117.07 | 91.44 | 92.59 | -476.567 eV | 7.39% | 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.