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) | 15.952 | 10.885 | 15.891 | 90.00 | 103.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.764 | 10.888 | 15.515 | 90.00 | 101.77 | 90.00 | -1851.520 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 15.486 | 10.698 | 15.522 | 90.00 | 103.42 | 90.00 | -169551.198 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 15.954 | 10.887 | 15.893 | 90.00 | 103.83 | 90.00 | -1845.391 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.599 | 10.865 | 15.498 | 90.00 | 101.12 | 90.00 | -1851.671 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.493 | 10.701 | 15.610 | 90.00 | 102.05 | 90.00 | -169551.036 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.779 | 10.838 | 15.839 | 90.00 | 102.59 | 90.00 | -1845.201 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.