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) | 12.758 | 8.413 | 16.923 | 90.00 | 122.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.733 | 8.341 | 16.878 | 90.00 | 122.25 | 90.00 | -1123.158 eV | 0.24% | Download CIF |
| MACE-OFF | P21/c (14) | 12.459 | 8.136 | 16.479 | 90.00 | 121.51 | 90.00 | -102307.041 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 12.762 | 8.415 | 16.927 | 90.00 | 122.07 | 90.00 | -1120.280 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.514 | 8.438 | 16.610 | 90.00 | 120.79 | 90.00 | -1122.861 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.304 | 8.363 | 16.221 | 90.00 | 120.07 | 90.00 | -102306.963 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.587 | 8.578 | 16.648 | 90.00 | 120.91 | 90.00 | -1120.221 eV | 0.93% | 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.