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) | 8.222 | 5.964 | 50.820 | 90.00 | 93.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.075 | 5.872 | 50.242 | 90.00 | 94.43 | 90.00 | -1675.278 eV | 0.88% | Download CIF |
| MACE-OFF | P21 (4) | 7.877 | 5.890 | 49.914 | 90.00 | 93.27 | 90.00 | -171061.826 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21 (4) | 8.222 | 5.965 | 50.855 | 90.00 | 93.05 | 90.00 | -1674.542 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.844 | 5.969 | 50.596 | 90.00 | 96.28 | 90.00 | -1675.374 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.722 | 5.948 | 49.804 | 90.00 | 94.38 | 90.00 | -171061.913 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21 (4) | 7.885 | 6.065 | 50.541 | 90.00 | 92.26 | 90.00 | -1674.450 eV | 1.13% | 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.