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) | 8.952 | 14.679 | 13.855 | 90.00 | 128.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.621 | 14.076 | 14.181 | 90.00 | 124.17 | 90.00 | -933.273 eV | 2.11% | Download CIF |
| MACE-OFF | P21/c (14) | 8.786 | 14.523 | 13.578 | 90.00 | 128.11 | 90.00 | -113768.060 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 8.957 | 14.686 | 13.862 | 90.00 | 128.61 | 90.00 | -931.944 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.685 | 14.096 | 11.901 | 90.00 | 124.99 | 90.00 | -933.031 eV | 4.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.119 | 14.897 | 11.985 | 90.00 | 125.77 | 90.00 | -113768.143 kJ/mol | 3.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.703 | 14.638 | 11.954 | 90.00 | 125.77 | 90.00 | -931.485 eV | 3.99% | 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.