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) | 8.247 | 7.568 | 24.935 | 90.00 | 107.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.032 | 7.669 | 23.178 | 90.00 | 105.99 | 90.00 | -980.580 eV | 1.98% | Download CIF |
| MACE-OFF | P21/c (14) | 8.143 | 7.222 | 23.715 | 90.00 | 105.55 | 90.00 | -115774.451 kJ/mol | 1.98% | Download CIF |
| UMA Best | P21/c (14) | 8.258 | 7.563 | 24.929 | 90.00 | 107.54 | 90.00 | -972.439 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.930 | 7.692 | 23.694 | 90.00 | 102.21 | 90.00 | -980.000 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.147 | 7.514 | 23.060 | 90.00 | 102.99 | 90.00 | -115774.099 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.167 | 8.030 | 23.434 | 90.00 | 101.86 | 90.00 | -972.353 eV | 2.71% | 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.