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) | 10.130 | 18.421 | 15.421 | 90.00 | 129.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.267 | 17.932 | 14.401 | 90.00 | 125.31 | 90.00 | -1531.829 eV | 2.12% | Download CIF |
| MACE-OFF | P21/c (14) | 9.779 | 17.869 | 15.258 | 90.00 | 128.23 | 90.00 | -174597.072 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 10.022 | 18.337 | 15.238 | 90.00 | 128.46 | 90.00 | -1525.000 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.259 | 17.951 | 14.392 | 90.00 | 125.25 | 90.00 | -1531.831 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.711 | 17.964 | 15.338 | 90.00 | 128.49 | 90.00 | -174597.071 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.883 | 18.321 | 15.423 | 90.00 | 128.83 | 90.00 | -1524.914 eV | 0.52% | 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.