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) | 11.659 | 10.873 | 22.955 | 90.00 | 103.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.333 | 11.008 | 22.995 | 90.00 | 103.53 | 90.00 | -1732.955 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 11.558 | 10.701 | 22.786 | 90.00 | 103.55 | 90.00 | -303551.859 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 11.727 | 10.905 | 23.009 | 90.00 | 103.20 | 90.00 | -1725.450 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.040 | 9.736 | 22.802 | 90.00 | 104.82 | 90.00 | -1732.916 eV | 3.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.661 | 9.215 | 22.403 | 90.00 | 103.39 | 90.00 | -303550.774 kJ/mol | 5.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.858 | 9.949 | 22.633 | 90.00 | 100.85 | 90.00 | -1724.995 eV | 3.60% | 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.