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) | 7.931 | 9.089 | 47.117 | 86.28 | 86.44 | 65.28 | - | - | Download CIF |
| MACE | P1 (1) | 7.758 | 8.803 | 46.835 | 86.64 | 86.99 | 66.51 | -2052.831 eV | 1.19% | Download CIF |
| MACE-OFF | P1 (1) | 7.525 | 8.769 | 46.361 | 87.21 | 89.45 | 65.58 | -194495.679 kJ/mol | 2.10% | Download CIF |
| UMA Best | P1 (1) | 7.926 | 9.084 | 47.197 | 86.38 | 86.61 | 65.32 | -2045.834 eV | 0.08% | Download CIF |
| GAFF+MACE | P1 (1) | 7.758 | 8.803 | 46.835 | 86.64 | 86.99 | 66.51 | -2052.831 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.783 | 8.808 | 45.318 | 88.68 | 89.01 | 66.50 | -194495.285 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P1 (1) | 8.017 | 9.048 | 45.698 | 88.45 | 89.53 | 65.19 | -2045.661 eV | 1.25% | 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.