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) | 7.399 | 19.689 | 9.396 | 90.00 | 119.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.062 | 19.586 | 9.173 | 90.00 | 120.47 | 90.00 | -806.608 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 7.482 | 18.545 | 9.599 | 90.00 | 122.19 | 90.00 | -93129.511 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21/c (14) | 7.334 | 19.644 | 9.337 | 90.00 | 119.85 | 90.00 | -805.749 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.894 | 20.226 | 8.870 | 90.00 | 119.13 | 90.00 | -806.666 eV | 2.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.549 | 18.586 | 9.526 | 90.00 | 122.75 | 90.00 | -93129.509 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.615 | 20.307 | 8.990 | 90.00 | 123.28 | 90.00 | -805.530 eV | 2.04% | 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.