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) | 8.631 | 17.955 | 11.174 | 90.00 | 110.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.410 | 18.596 | 10.671 | 90.00 | 116.27 | 90.00 | -1080.703 eV | 2.28% | Download CIF |
| MACE-OFF | P21/c (14) | 8.219 | 18.789 | 10.508 | 90.00 | 114.87 | 90.00 | -127804.073 kJ/mol | 2.94% | Download CIF |
| UMA Best | P21/c (14) | 8.627 | 17.953 | 11.173 | 90.00 | 110.85 | 90.00 | -1076.746 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.416 | 18.477 | 10.723 | 90.00 | 116.18 | 90.00 | -1080.685 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.218 | 18.802 | 10.505 | 90.00 | 115.19 | 90.00 | -127804.094 kJ/mol | 2.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.360 | 18.499 | 11.319 | 90.00 | 112.65 | 90.00 | -1076.644 eV | 1.41% | 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.