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) | 19.235 | 7.620 | 22.400 | 90.00 | 103.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.446 | 7.229 | 21.521 | 90.00 | 103.14 | 90.00 | -2053.297 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 19.089 | 6.983 | 21.233 | 90.00 | 106.53 | 90.00 | -203773.091 kJ/mol | 2.69% | Download CIF |
| UMA Best | P21/c (14) | 19.230 | 7.506 | 22.163 | 90.00 | 102.60 | 90.00 | -2045.439 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.409 | 7.237 | 21.596 | 90.00 | 103.95 | 90.00 | -2053.423 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.862 | 7.340 | 21.690 | 90.00 | 104.13 | 90.00 | -206731.003 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.298 | 7.498 | 22.200 | 90.00 | 102.86 | 90.00 | -2045.457 eV | 0.51% | 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.