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) | 10.056 | 15.875 | 9.709 | 90.00 | 115.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.946 | 15.427 | 9.543 | 90.00 | 116.20 | 90.00 | -905.024 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 9.627 | 15.665 | 9.549 | 90.00 | 114.72 | 90.00 | -125892.785 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 10.013 | 15.856 | 9.658 | 90.00 | 115.47 | 90.00 | -901.504 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.014 | 15.198 | 9.559 | 90.00 | 116.31 | 90.00 | -904.972 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.679 | 15.339 | 9.623 | 90.00 | 115.17 | 90.00 | -125892.806 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.126 | 15.469 | 9.721 | 90.00 | 115.92 | 90.00 | -901.433 eV | 0.59% | 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.