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) | 6.490 | 13.977 | 22.342 | 90.00 | 103.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.479 | 13.974 | 22.108 | 90.00 | 103.24 | 90.00 | -1335.077 eV | 0.22% | Download CIF |
| MACE-OFF | P21/c (14) | 6.324 | 13.808 | 21.785 | 90.00 | 102.67 | 90.00 | -159605.967 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 6.492 | 13.978 | 22.345 | 90.00 | 103.14 | 90.00 | -1328.309 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.728 | 13.578 | 22.162 | 90.00 | 104.80 | 90.00 | -1334.918 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.621 | 13.391 | 21.955 | 90.00 | 105.83 | 90.00 | -159605.774 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.752 | 13.645 | 22.400 | 90.00 | 106.74 | 90.00 | -1327.842 eV | 1.45% | 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.