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 | P21/c (14) | 5.030 | 23.656 | 8.162 | 90.00 | 117.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.013 | 23.228 | 7.955 | 90.00 | 118.13 | 90.00 | -539.831 eV | 0.80% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.066 | 23.425 | 8.129 | 90.00 | 118.24 | 90.00 | -95445.564 kJ/mol | 0.38% | Download CIF |
| UMA | P21/c (14) | 5.059 | 23.785 | 8.286 | 90.00 | 117.25 | 90.00 | -540.000 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.398 | 24.353 | 7.531 | 90.00 | 119.71 | 90.00 | -538.741 eV | 3.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.769 | 24.278 | 8.268 | 90.00 | 116.06 | 90.00 | -95444.151 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.897 | 23.715 | 8.642 | 90.00 | 113.85 | 90.00 | -538.610 eV | 1.84% | 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.