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 (4) | 9.029 | 8.350 | 11.572 | 90.00 | 110.16 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.324 | 8.168 | 11.479 | 90.00 | 111.23 | 90.00 | -572.316 eV | 1.14% | Download CIF |
| MACE-OFF | P21 (4) | 8.918 | 8.230 | 11.284 | 90.00 | 111.56 | 90.00 | -68489.101 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21 (4) | 9.036 | 8.354 | 11.577 | 90.00 | 110.20 | 90.00 | -570.918 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 9.367 | 8.180 | 11.252 | 90.00 | 111.31 | 90.00 | -572.303 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.848 | 8.254 | 11.333 | 90.00 | 112.00 | 90.00 | -68489.102 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21 (4) | 8.926 | 8.471 | 11.620 | 90.00 | 111.17 | 90.00 | -570.861 eV | 0.60% | 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.