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) | 16.539 | 6.287 | 21.734 | 90.00 | 127.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.356 | 6.118 | 21.535 | 90.00 | 129.04 | 90.00 | -1171.309 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 16.151 | 6.182 | 20.484 | 90.00 | 126.86 | 90.00 | -133090.681 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 16.597 | 6.237 | 21.554 | 90.00 | 128.21 | 90.00 | -1167.455 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.273 | 6.096 | 20.750 | 90.00 | 126.17 | 90.00 | -1171.153 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.031 | 6.140 | 20.172 | 90.00 | 124.56 | 90.00 | -133090.667 kJ/mol | 2.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.258 | 6.190 | 21.012 | 90.00 | 125.31 | 90.00 | -1167.450 eV | 1.32% | 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.