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) | 8.231 | 15.103 | 12.658 | 90.00 | 130.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.982 | 15.914 | 12.179 | 90.00 | 130.45 | 90.00 | -780.927 eV | 2.03% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.194 | 15.158 | 12.530 | 90.00 | 130.66 | 90.00 | -131410.744 kJ/mol | 0.32% | Download CIF |
| UMA | P21/c (14) | 8.296 | 15.219 | 12.747 | 90.00 | 130.45 | 90.00 | -769.960 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.005 | 15.658 | 12.237 | 90.00 | 130.60 | 90.00 | -780.923 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.172 | 15.196 | 12.490 | 90.00 | 130.34 | 90.00 | -131410.740 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.305 | 15.207 | 12.725 | 90.00 | 129.94 | 90.00 | -769.880 eV | 0.40% | 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.