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 (4) | 5.511 | 7.556 | 8.071 | 90.00 | 109.10 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.478 | 7.743 | 7.745 | 90.00 | 110.08 | 90.00 | -223.939 eV | 1.27% | Download CIF |
| MACE-OFF | P21 (4) | 5.511 | 7.408 | 8.036 | 90.00 | 109.77 | 90.00 | -32062.108 kJ/mol | 0.46% | Download CIF |
| UMA Best | P21 (4) | 5.495 | 7.554 | 8.003 | 90.00 | 109.49 | 90.00 | -223.652 eV | 0.23% | Download CIF |
| GAFF+MACE | P21 (4) | 5.811 | 7.043 | 7.383 | 90.00 | 91.81 | 90.00 | -223.701 eV | 5.06% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.634 | 6.834 | 7.998 | 90.00 | 95.94 | 90.00 | -32061.819 kJ/mol | 3.33% | Download CIF |
| GAFF+UMA | P21 (4) | 5.485 | 7.605 | 7.762 | 90.00 | 98.40 | 90.00 | -223.589 eV | 1.81% | 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.