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) | 17.912 | 4.886 | 20.166 | 90.00 | 120.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.386 | 4.838 | 20.028 | 90.00 | 123.69 | 90.00 | -989.367 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 17.765 | 4.847 | 19.692 | 90.00 | 123.60 | 90.00 | -112157.809 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 17.966 | 4.864 | 20.102 | 90.00 | 121.01 | 90.00 | -986.298 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.950 | 4.927 | 19.684 | 90.00 | 123.10 | 90.00 | -989.400 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.034 | 4.907 | 20.073 | 90.00 | 122.87 | 90.00 | -112157.924 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.587 | 4.954 | 20.398 | 90.00 | 123.55 | 90.00 | -986.099 eV | 0.99% | 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.