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) | 5.302 | 5.617 | 16.319 | 90.00 | 108.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.128 | 6.186 | 13.152 | 90.00 | 106.17 | 90.00 | -299.171 eV | 5.72% | Download CIF |
| MACE-OFF | P21/c (14) | 4.877 | 5.248 | 16.337 | 90.00 | 106.76 | 90.00 | -42904.985 kJ/mol | 2.65% | Download CIF |
| UMA Best | P21/c (14) | 5.306 | 5.623 | 16.321 | 90.00 | 108.84 | 90.00 | -297.868 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.274 | 5.520 | 14.802 | 90.00 | 98.95 | 90.00 | -298.940 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.219 | 5.792 | 14.047 | 90.00 | 92.48 | 90.00 | -42904.593 kJ/mol | 4.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.388 | 5.751 | 15.757 | 90.00 | 107.75 | 90.00 | -297.851 eV | 1.34% | 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.