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) | 8.143 | 8.564 | 9.114 | 90.00 | 108.26 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.220 | 7.979 | 8.747 | 90.00 | 102.10 | 90.00 | -389.933 eV | 2.54% | Download CIF |
| MACE-OFF | P21 (4) | 8.177 | 8.466 | 8.753 | 90.00 | 108.73 | 90.00 | -48596.132 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21 (4) | 8.170 | 8.566 | 9.132 | 90.00 | 108.28 | 90.00 | -388.435 eV | 0.09% | Download CIF |
| GAFF+MACE | P21 (4) | 7.622 | 8.626 | 8.886 | 90.00 | 109.69 | 90.00 | -389.022 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.552 | 8.678 | 9.068 | 90.00 | 109.22 | 90.00 | -48595.814 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21 (4) | 7.733 | 8.994 | 9.152 | 90.00 | 109.80 | 90.00 | -387.818 eV | 1.89% | 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.