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) | 11.494 | 7.522 | 22.050 | 90.00 | 118.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.946 | 7.355 | 20.931 | 90.00 | 115.66 | 90.00 | -1086.891 eV | 2.31% | Download CIF |
| MACE-OFF | P21/c (14) | 11.288 | 7.364 | 21.626 | 90.00 | 118.77 | 90.00 | -122313.762 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 11.340 | 7.510 | 21.937 | 90.00 | 118.43 | 90.00 | -1081.092 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.951 | 7.352 | 20.913 | 90.00 | 115.59 | 90.00 | -1086.893 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.266 | 7.341 | 21.345 | 90.00 | 118.22 | 90.00 | -122313.771 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.388 | 7.473 | 21.492 | 90.00 | 117.99 | 90.00 | -1080.961 eV | 0.77% | 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.