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) | 11.479 | 9.969 | 26.641 | 90.00 | 115.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.237 | 9.781 | 25.919 | 90.00 | 113.30 | 90.00 | -1811.574 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 11.134 | 9.852 | 25.819 | 90.00 | 115.21 | 90.00 | -210122.054 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 11.356 | 9.951 | 26.378 | 90.00 | 114.51 | 90.00 | -1806.262 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.059 | 9.762 | 25.917 | 90.00 | 111.02 | 90.00 | -1811.603 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.017 | 9.821 | 25.997 | 90.00 | 114.37 | 90.00 | -210122.034 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.181 | 9.777 | 26.470 | 90.00 | 112.29 | 90.00 | -1806.121 eV | 1.14% | 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.