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) | 8.861 | 11.794 | 10.891 | 90.00 | 103.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.640 | 11.380 | 10.592 | 90.00 | 102.15 | 90.00 | -698.825 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 8.709 | 11.814 | 10.386 | 90.00 | 103.55 | 90.00 | -85111.431 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 8.869 | 11.854 | 10.871 | 90.00 | 103.72 | 90.00 | -697.101 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.142 | 12.107 | 11.860 | 90.00 | 90.56 | 90.00 | -698.975 eV | 6.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.502 | 12.085 | 11.482 | 90.00 | 98.39 | 90.00 | -85111.324 kJ/mol | 4.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.652 | 12.266 | 11.982 | 90.00 | 96.17 | 90.00 | -696.924 eV | 5.31% | 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.