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) | 9.152 | 10.857 | 16.978 | 90.00 | 104.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.173 | 10.234 | 17.538 | 90.00 | 102.86 | 90.00 | -1078.003 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 8.953 | 10.556 | 16.752 | 90.00 | 105.81 | 90.00 | -124627.869 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 9.098 | 10.718 | 16.912 | 90.00 | 104.85 | 90.00 | -1075.323 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.420 | 9.696 | 17.628 | 90.00 | 100.09 | 90.00 | -1078.024 eV | 3.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.029 | 10.365 | 16.805 | 90.00 | 105.16 | 90.00 | -124627.874 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.513 | 10.006 | 17.109 | 90.00 | 100.98 | 90.00 | -1075.243 eV | 2.39% | 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.