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) | 11.768 | 14.478 | 10.311 | 90.00 | 93.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.701 | 14.313 | 10.041 | 90.00 | 94.40 | 90.00 | -1165.944 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 11.519 | 14.466 | 9.852 | 90.00 | 90.19 | 90.00 | -153231.954 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 11.775 | 14.490 | 10.318 | 90.00 | 93.80 | 90.00 | -1163.343 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.713 | 14.107 | 9.843 | 90.00 | 90.23 | 90.00 | -1166.125 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.026 | 14.230 | 10.219 | 90.00 | 91.80 | 90.00 | -153231.917 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.579 | 14.174 | 10.436 | 90.00 | 90.00 | 90.00 | -1163.308 eV | 1.18% | 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.