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 | C2/c (15) | 16.298 | 9.447 | 13.756 | 90.00 | 100.00 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.146 | 9.078 | 14.000 | 90.00 | 101.54 | 90.00 | -1449.008 eV | 1.24% | Download CIF |
| MACE-OFF | C2/c (15) | 15.934 | 9.228 | 13.349 | 90.00 | 100.91 | 90.00 | -113774.179 kJ/mol | 1.33% | Download CIF |
| UMA Best | C2/c (15) | 16.302 | 9.448 | 13.759 | 90.00 | 100.00 | 90.00 | -1442.835 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.146 | 9.381 | 14.427 | 84.10 | 81.92 | 61.94 | -723.801 eV | 13.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.094 | 9.260 | 13.979 | 84.36 | 82.06 | 62.35 | -56886.761 kJ/mol | 12.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.259 | 9.431 | 14.344 | 84.21 | 82.29 | 61.92 | -721.016 eV | 12.71% | 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.