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) | 9.254 | 13.531 | 17.391 | 90.00 | 106.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.540 | 12.573 | 16.855 | 90.00 | 109.13 | 90.00 | -1374.873 eV | 2.48% | Download CIF |
| MACE-OFF | P21/c (14) | 9.330 | 13.246 | 17.099 | 90.00 | 105.62 | 90.00 | -175551.823 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 9.316 | 13.423 | 17.371 | 90.00 | 106.56 | 90.00 | -1365.387 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.099 | 12.866 | 17.030 | 90.00 | 110.03 | 90.00 | -1375.310 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.259 | 13.343 | 16.892 | 90.00 | 104.41 | 90.00 | -175551.724 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.101 | 13.635 | 17.665 | 90.00 | 105.75 | 90.00 | -1364.616 eV | 0.71% | 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.