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) | 8.350 | 8.857 | 23.695 | 90.00 | 96.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.394 | 8.771 | 23.879 | 90.00 | 98.36 | 90.00 | -1199.314 eV | 0.53% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.326 | 8.819 | 23.552 | 90.00 | 96.63 | 90.00 | -188516.005 kJ/mol | 0.23% | Download CIF |
| UMA | P21/c (14) | 8.411 | 8.893 | 23.848 | 90.00 | 97.10 | 90.00 | -1194.791 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.982 | 8.835 | 22.858 | 90.00 | 101.61 | 90.00 | -1199.129 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.618 | 8.897 | 22.396 | 90.00 | 98.95 | 90.00 | -188515.963 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.773 | 8.985 | 22.685 | 90.00 | 99.81 | 90.00 | -1194.700 eV | 2.08% | 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.