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) | 8.307 | 34.143 | 20.624 | 90.00 | 101.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.254 | 33.708 | 20.500 | 90.00 | 101.90 | 90.00 | -3952.555 eV | 0.44% | Download CIF |
| MACE-OFF | P21/c (14) | 8.250 | 34.016 | 20.526 | 90.00 | 101.35 | 90.00 | -438580.570 kJ/mol | 0.28% | Download CIF |
| UMA Best | P21/c (14) | 8.308 | 34.147 | 20.626 | 90.00 | 101.64 | 90.00 | -3946.143 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.399 | 33.408 | 20.721 | 90.00 | 103.79 | 90.00 | -3952.895 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.334 | 33.652 | 20.914 | 90.00 | 103.08 | 90.00 | -438579.841 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.364 | 34.443 | 20.579 | 90.00 | 101.93 | 90.00 | -3945.402 eV | 0.32% | 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.