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) | 13.858 | 16.628 | 10.077 | 90.00 | 103.88 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 13.858 | 16.628 | 10.077 | 90.00 | 103.88 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 13.543 | 16.462 | 10.213 | 90.00 | 105.79 | 90.00 | -283959.563 kJ/mol | 0.95% | Download CIF |
| UMA | P21/c (14) | 14.142 | 16.849 | 10.243 | 90.00 | 104.31 | 90.00 | -1296.097 eV | 0.88% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.858 | 16.628 | 10.077 | 90.00 | 103.88 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.633 | 16.592 | 10.118 | 90.00 | 105.64 | 90.00 | -283959.508 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.064 | 17.112 | 10.213 | 90.00 | 105.51 | 90.00 | -1296.039 eV | 1.11% | 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.