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) | 7.752 | 7.940 | 8.029 | 75.28 | 70.57 | 81.74 | - | - | Download CIF |
| MACE | P-1 (2) | 7.630 | 7.700 | 8.076 | 81.29 | 75.90 | 69.17 | -311.211 eV | 3.08% | Download CIF |
| MACE-OFF | P-1 (2) | 6.901 | 7.135 | 7.406 | 78.58 | 82.64 | 68.25 | -36912.005 kJ/mol | 7.48% | Download CIF |
| UMA Best | P-1 (2) | 7.785 | 7.920 | 8.016 | 75.44 | 70.52 | 81.48 | -310.648 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.539 | 7.862 | 8.084 | 73.80 | 82.31 | 69.68 | -311.170 eV | 3.08% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.631 | 7.633 | 7.688 | 79.29 | 70.75 | 85.91 | -37259.954 kJ/mol | 2.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.750 | 7.796 | 7.949 | 84.47 | 70.13 | 77.73 | -310.144 eV | 1.74% | 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.