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) | 7.248 | 12.373 | 24.270 | 90.00 | 97.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.375 | 12.124 | 23.825 | 90.00 | 98.02 | 90.00 | -1507.648 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 7.193 | 12.210 | 24.049 | 90.00 | 97.52 | 90.00 | -146260.109 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 7.249 | 12.378 | 24.279 | 90.00 | 97.43 | 90.00 | -1501.501 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.367 | 12.116 | 23.662 | 90.00 | 97.54 | 90.00 | -1507.770 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.185 | 12.132 | 24.329 | 90.00 | 99.21 | 90.00 | -146260.058 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.293 | 12.215 | 24.572 | 90.00 | 99.13 | 90.00 | -1501.405 eV | 0.68% | 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.