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) | 8.895 | 17.788 | 12.126 | 90.00 | 99.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.800 | 17.010 | 11.893 | 90.00 | 99.80 | 90.00 | -1253.482 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 8.798 | 17.415 | 11.628 | 90.00 | 98.17 | 90.00 | -134610.598 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 8.900 | 17.623 | 12.038 | 90.00 | 99.20 | 90.00 | -1249.698 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.643 | 17.210 | 12.179 | 90.00 | 98.37 | 90.00 | -1253.049 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.596 | 17.365 | 11.811 | 90.00 | 97.85 | 90.00 | -134610.655 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.689 | 17.597 | 12.297 | 90.00 | 98.48 | 90.00 | -1249.470 eV | 0.89% | 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.