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) | 20.801 | 12.576 | 15.985 | 90.00 | 112.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.297 | 12.156 | 16.076 | 90.00 | 112.58 | 90.00 | -2636.424 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 20.070 | 12.488 | 15.783 | 90.00 | 112.70 | 90.00 | -339946.547 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 20.681 | 12.569 | 15.922 | 90.00 | 112.04 | 90.00 | -2612.949 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.116 | 12.211 | 16.083 | 90.00 | 112.97 | 90.00 | -2636.425 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.875 | 12.523 | 15.713 | 90.00 | 112.98 | 90.00 | -339946.643 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.585 | 12.636 | 15.937 | 90.00 | 112.57 | 90.00 | -2612.871 eV | 0.34% | 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.