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) | 12.897 | 7.620 | 13.179 | 90.00 | 118.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.700 | 7.697 | 12.935 | 90.00 | 117.48 | 90.00 | -704.519 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 12.865 | 7.279 | 12.813 | 90.00 | 118.05 | 90.00 | -102272.616 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 12.938 | 7.709 | 13.315 | 90.00 | 117.65 | 90.00 | -700.119 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.506 | 7.674 | 12.888 | 90.00 | 114.82 | 90.00 | -704.240 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.560 | 7.329 | 12.877 | 90.00 | 114.96 | 90.00 | -102272.500 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.768 | 7.744 | 13.360 | 90.00 | 115.84 | 90.00 | -700.113 eV | 0.87% | 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.