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) | 6.321 | 9.721 | 37.691 | 90.00 | 96.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.733 | 10.519 | 36.009 | 90.00 | 94.13 | 90.00 | -1464.626 eV | 3.93% | Download CIF |
| MACE-OFF | P21/c (14) | 6.077 | 9.423 | 36.377 | 90.00 | 94.76 | 90.00 | -154355.922 kJ/mol | 1.94% | Download CIF |
| UMA Best | P21/c (14) | 6.318 | 9.712 | 37.652 | 90.00 | 96.94 | 90.00 | -1457.072 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.345 | 9.971 | 34.869 | 90.00 | 98.49 | 90.00 | -1464.293 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.189 | 9.104 | 37.194 | 90.00 | 97.92 | 90.00 | -154355.810 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.382 | 9.207 | 38.596 | 90.00 | 99.38 | 90.00 | -1456.935 eV | 1.66% | 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.