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) | 13.669 | 7.043 | 16.794 | 90.00 | 90.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.273 | 7.638 | 16.540 | 90.00 | 92.55 | 90.00 | -1092.910 eV | 3.56% | Download CIF |
| MACE-OFF | P21/c (14) | 13.518 | 6.878 | 16.090 | 90.00 | 90.17 | 90.00 | -100444.935 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 13.674 | 7.044 | 16.796 | 90.00 | 90.42 | 90.00 | -1088.552 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.192 | 7.697 | 16.424 | 90.00 | 92.47 | 90.00 | -1092.903 eV | 3.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.358 | 7.494 | 16.134 | 90.00 | 92.48 | 90.00 | -100444.836 kJ/mol | 3.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.416 | 7.645 | 16.490 | 90.00 | 91.97 | 90.00 | -1088.424 eV | 3.40% | 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.