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 | C2/c (15) | 23.926 | 7.969 | 16.659 | 90.00 | 109.54 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.975 | 8.388 | 16.268 | 90.00 | 108.61 | 90.00 | -1983.483 eV | 2.71% | Download CIF |
| MACE-OFF | C2/c (15) | 23.582 | 7.744 | 16.404 | 90.00 | 111.60 | 90.00 | -245022.278 kJ/mol | 1.16% | Download CIF |
| UMA Best | C2/c (15) | 23.868 | 7.951 | 16.631 | 90.00 | 110.27 | 90.00 | -1972.980 eV | 0.17% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.688 | 8.540 | 16.386 | 90.00 | 110.82 | 90.00 | -1984.011 eV | 3.14% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.491 | 7.772 | 16.391 | 90.00 | 111.81 | 90.00 | -245022.269 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.730 | 7.946 | 16.590 | 90.00 | 111.30 | 90.00 | -1973.014 eV | 0.42% | 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.