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 (4) | 9.133 | 9.852 | 11.247 | 90.00 | 107.15 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.121 | 9.426 | 10.753 | 90.00 | 104.38 | 90.00 | -631.882 eV | 1.73% | Download CIF |
| MACE-OFF | P21 (4) | 8.815 | 9.642 | 10.949 | 90.00 | 106.99 | 90.00 | -72781.990 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21 (4) | 9.087 | 9.794 | 11.170 | 90.00 | 107.19 | 90.00 | -629.882 eV | 0.30% | Download CIF |
| GAFF+MACE | P21 (4) | 8.927 | 9.562 | 10.758 | 90.00 | 107.19 | 90.00 | -631.890 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.706 | 9.641 | 10.786 | 90.00 | 104.94 | 90.00 | -72781.981 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P21 (4) | 9.059 | 9.745 | 11.010 | 90.00 | 106.67 | 90.00 | -629.866 eV | 0.71% | 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.