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) | 11.295 | 6.976 | 22.706 | 90.00 | 115.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.280 | 7.239 | 22.441 | 90.00 | 115.72 | 90.00 | -1111.860 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 11.313 | 6.803 | 22.326 | 90.00 | 116.82 | 90.00 | -134522.073 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 11.319 | 7.003 | 22.749 | 90.00 | 115.05 | 90.00 | -1110.619 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.394 | 7.179 | 22.671 | 90.00 | 117.54 | 90.00 | -1111.938 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.361 | 6.682 | 22.762 | 90.00 | 117.75 | 90.00 | -134522.010 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.513 | 6.955 | 23.117 | 90.00 | 117.89 | 90.00 | -1110.510 eV | 0.94% | 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.