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) | 8.398 | 24.591 | 7.785 | 90.00 | 99.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.519 | 24.398 | 7.991 | 90.00 | 102.87 | 90.00 | -1131.068 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 7.886 | 23.907 | 7.710 | 90.00 | 99.53 | 90.00 | -106326.947 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 8.245 | 24.526 | 7.741 | 90.00 | 98.73 | 90.00 | -1127.173 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.909 | 23.937 | 7.779 | 90.00 | 100.43 | 90.00 | -1130.971 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.336 | 23.549 | 7.546 | 90.00 | 95.78 | 90.00 | -106326.623 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.554 | 24.159 | 7.608 | 90.00 | 96.61 | 90.00 | -1127.005 eV | 1.27% | 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.