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) | 7.208 | 7.466 | 8.752 | 92.40 | 104.02 | 109.92 | - | - | Download CIF |
| MACE | P-1 (2) | 7.124 | 7.466 | 8.634 | 92.36 | 103.07 | 108.64 | -265.982 eV | 0.63% | Download CIF |
| MACE-OFF | P-1 (2) | 7.036 | 7.267 | 8.712 | 87.50 | 76.62 | 67.63 | -35125.034 kJ/mol | 7.83% | Download CIF |
| UMA | P-1 (2) | 7.241 | 7.422 | 8.804 | 92.08 | 103.97 | 110.55 | -265.707 eV | 0.37% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.029 | 7.497 | 8.486 | 93.19 | 101.01 | 104.79 | -265.970 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.981 | 7.569 | 8.580 | 78.80 | 81.27 | 65.78 | -35125.128 kJ/mol | 8.54% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.165 | 7.510 | 8.751 | 92.54 | 103.33 | 109.61 | -265.687 eV | 0.30% | 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.