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) | 5.762 | 19.530 | 11.908 | 90.00 | 114.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.609 | 19.571 | 11.675 | 90.00 | 116.56 | 90.00 | -855.287 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 5.585 | 19.123 | 11.703 | 90.00 | 114.11 | 90.00 | -71368.130 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 5.739 | 19.476 | 11.847 | 90.00 | 114.98 | 90.00 | -854.513 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.903 | 19.406 | 11.166 | 90.00 | 116.23 | 90.00 | -855.080 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.827 | 18.913 | 11.216 | 90.00 | 114.71 | 90.00 | -71368.128 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.970 | 19.134 | 11.449 | 90.00 | 115.30 | 90.00 | -854.461 eV | 1.63% | 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.