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) | 9.517 | 10.862 | 18.597 | 90.00 | 100.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.440 | 10.780 | 17.971 | 90.00 | 103.02 | 90.00 | -1270.236 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 9.352 | 10.602 | 17.956 | 90.00 | 100.07 | 90.00 | -148989.854 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 9.496 | 10.831 | 18.535 | 90.00 | 100.90 | 90.00 | -1265.717 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.455 | 10.773 | 17.999 | 90.00 | 104.25 | 90.00 | -1270.224 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.407 | 10.705 | 17.900 | 90.00 | 102.94 | 90.00 | -148989.778 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.527 | 10.869 | 18.356 | 90.00 | 104.25 | 90.00 | -1265.622 eV | 0.56% | 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.