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) | 8.366 | 10.709 | 12.858 | 90.00 | 103.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.084 | 10.658 | 12.363 | 90.00 | 103.80 | 90.00 | -722.733 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 7.975 | 10.313 | 12.562 | 90.00 | 104.12 | 90.00 | -93299.193 kJ/mol | 1.88% | Download CIF |
| UMA Best | P21/c (14) | 8.366 | 10.717 | 12.865 | 90.00 | 102.97 | 90.00 | -718.528 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.414 | 9.657 | 13.137 | 90.00 | 111.47 | 90.00 | -723.059 eV | 2.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.047 | 9.957 | 12.700 | 90.00 | 105.34 | 90.00 | -93299.310 kJ/mol | 2.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.485 | 10.013 | 13.397 | 90.00 | 107.44 | 90.00 | -718.526 eV | 2.43% | 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.