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 | P212121 (19) | 7.883 | 14.284 | 20.090 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.398 | 13.532 | 19.650 | 90.00 | 90.00 | 90.00 | -1426.011 eV | 2.27% | Download CIF |
| MACE-OFF | P212121 (19) | 7.784 | 14.054 | 19.312 | 90.00 | 90.00 | 90.00 | -180324.491 kJ/mol | 1.12% | Download CIF |
| UMA Best | P212121 (19) | 7.875 | 14.276 | 19.982 | 90.00 | 90.00 | 90.00 | -1419.899 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.377 | 13.605 | 19.639 | 90.00 | 90.00 | 90.00 | -1425.974 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.746 | 14.014 | 18.924 | 90.00 | 90.00 | 90.00 | -180324.660 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.822 | 14.293 | 19.584 | 90.00 | 90.00 | 90.00 | -1420.001 eV | 0.56% | 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.