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) | 10.112 | 15.938 | 7.869 | 90.00 | 102.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.580 | 16.178 | 7.509 | 90.00 | 102.00 | 90.00 | -801.346 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 9.756 | 15.870 | 7.688 | 90.00 | 100.27 | 90.00 | -107527.493 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 9.880 | 15.800 | 7.857 | 90.00 | 101.89 | 90.00 | -798.960 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.634 | 16.110 | 7.437 | 90.00 | 101.89 | 90.00 | -801.342 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.898 | 15.639 | 7.724 | 90.00 | 101.92 | 90.00 | -107527.332 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.092 | 15.450 | 7.829 | 90.00 | 102.54 | 90.00 | -798.747 eV | 0.63% | 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.