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/m (11) | 4.897 | 5.952 | 8.852 | 90.00 | 100.97 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 4.803 | 6.005 | 8.557 | 90.00 | 102.27 | 90.00 | -168.881 eV | 1.15% | Download CIF |
| MACE-OFF | P21/m (11) | 4.816 | 5.768 | 8.616 | 90.00 | 100.35 | 90.00 | -24672.557 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/m (11) | 4.942 | 6.045 | 8.924 | 90.00 | 100.90 | 90.00 | -168.471 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/m (11) | 4.795 | 6.098 | 8.567 | 90.00 | 102.23 | 90.00 | -168.878 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/m (11) | 4.804 | 5.803 | 8.625 | 90.00 | 100.15 | 90.00 | -24672.549 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/m (11) | 4.891 | 6.269 | 8.946 | 90.00 | 101.10 | 90.00 | -168.453 eV | 1.10% | 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.