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) | 7.103 | 9.404 | 21.372 | 90.00 | 108.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.924 | 8.727 | 20.612 | 90.00 | 109.04 | 90.00 | -895.020 eV | 3.79% | Download CIF |
| MACE-OFF | P21/c (14) | 6.740 | 9.524 | 20.686 | 90.00 | 107.67 | 90.00 | -127191.348 kJ/mol | 1.65% | Download CIF |
| UMA Best | P21/c (14) | 7.104 | 9.414 | 21.387 | 90.00 | 108.24 | 90.00 | -893.593 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.925 | 8.725 | 20.610 | 90.00 | 109.02 | 90.00 | -895.020 eV | 3.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.769 | 9.432 | 20.663 | 90.00 | 106.28 | 90.00 | -127191.323 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.252 | 9.330 | 21.705 | 90.00 | 108.37 | 90.00 | -893.572 eV | 0.75% | 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.