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) | 11.236 | 11.989 | 13.916 | 90.00 | 119.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.147 | 11.524 | 14.711 | 90.00 | 118.50 | 90.00 | -1093.031 eV | 1.83% | Download CIF |
| MACE-OFF | P21/c (14) | 10.947 | 11.359 | 13.548 | 90.00 | 119.23 | 90.00 | -126480.087 kJ/mol | 1.77% | Download CIF |
| UMA | P21/c (14) | 11.203 | 11.968 | 13.919 | 90.00 | 119.47 | 90.00 | -1096.847 eV | 0.09% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 11.236 | 11.989 | 13.916 | 90.00 | 119.51 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.387 | 11.125 | 13.549 | 90.00 | 117.74 | 90.00 | -126479.597 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.537 | 11.435 | 13.935 | 90.00 | 117.53 | 90.00 | -1096.411 eV | 1.42% | 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.