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) | 24.100 | 6.990 | 17.524 | 90.00 | 129.07 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.215 | 7.169 | 17.783 | 90.00 | 132.26 | 90.00 | -1507.141 eV | 1.05% | Download CIF |
| MACE-OFF | C2/c (15) | 23.603 | 7.089 | 16.852 | 90.00 | 127.85 | 90.00 | -214747.543 kJ/mol | 1.33% | Download CIF |
| UMA Best | C2/c (15) | 24.107 | 6.992 | 17.527 | 90.00 | 129.06 | 90.00 | -1496.063 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.903 | 6.995 | 17.925 | 90.00 | 130.54 | 90.00 | -1506.885 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.609 | 7.031 | 17.021 | 90.00 | 127.87 | 90.00 | -214747.291 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.000 | 7.051 | 17.545 | 90.00 | 129.01 | 90.00 | -1496.065 eV | 0.24% | 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.