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) | 5.930 | 22.301 | 16.060 | 90.00 | 92.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.860 | 21.513 | 15.795 | 90.00 | 92.48 | 90.00 | -1419.099 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 5.619 | 21.630 | 15.610 | 90.00 | 93.28 | 90.00 | -137382.806 kJ/mol | 1.90% | Download CIF |
| UMA Best | P21/c (14) | 5.929 | 22.301 | 16.067 | 90.00 | 92.70 | 90.00 | -1412.649 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.063 | 21.021 | 15.940 | 90.00 | 94.31 | 90.00 | -1418.847 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.000 | 20.860 | 15.784 | 90.00 | 95.39 | 90.00 | -137382.487 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.063 | 21.503 | 16.141 | 90.00 | 94.74 | 90.00 | -1412.598 eV | 1.24% | 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.