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) | 10.313 | 10.433 | 12.923 | 90.00 | 113.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.334 | 10.335 | 12.675 | 90.00 | 114.55 | 90.00 | -835.635 eV | 0.58% | Download CIF |
| MACE-OFF | P21/c (14) | 9.985 | 10.206 | 12.730 | 90.00 | 113.14 | 90.00 | -101708.287 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 10.235 | 10.407 | 12.869 | 90.00 | 113.47 | 90.00 | -834.252 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.540 | 10.078 | 12.702 | 90.00 | 114.88 | 90.00 | -835.643 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.174 | 9.951 | 12.783 | 90.00 | 113.72 | 90.00 | -101708.254 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.413 | 10.197 | 12.863 | 90.00 | 114.20 | 90.00 | -834.231 eV | 0.66% | 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.