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) | 11.470 | 4.888 | 15.065 | 90.00 | 99.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.383 | 4.876 | 15.026 | 90.00 | 99.79 | 90.00 | -559.564 eV | 0.24% | Download CIF |
| MACE-OFF | P21/c (14) | 11.474 | 4.898 | 14.402 | 90.00 | 100.98 | 90.00 | -74254.136 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 11.476 | 4.892 | 15.074 | 90.00 | 99.53 | 90.00 | -557.471 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.225 | 4.988 | 14.797 | 90.00 | 101.63 | 90.00 | -559.560 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.483 | 4.908 | 14.347 | 90.00 | 100.84 | 90.00 | -74254.135 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.435 | 4.974 | 14.697 | 90.00 | 99.97 | 90.00 | -557.438 eV | 0.79% | 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.