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) | 11.381 | 24.845 | 12.477 | 90.00 | 116.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.321 | 24.663 | 12.396 | 90.00 | 116.74 | 90.00 | -2148.681 eV | 0.37% | Download CIF |
| MACE-OFF | P21/c (14) | 11.203 | 24.605 | 12.266 | 90.00 | 116.45 | 90.00 | -194700.358 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 11.384 | 24.850 | 12.480 | 90.00 | 116.16 | 90.00 | -2142.003 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.298 | 24.696 | 12.228 | 90.00 | 117.36 | 90.00 | -2148.649 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.265 | 24.763 | 12.203 | 90.00 | 117.91 | 90.00 | -194700.092 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.429 | 24.901 | 12.336 | 90.00 | 117.43 | 90.00 | -2141.641 eV | 0.41% | 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.