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 | Pbcn (60) | 13.794 | 7.425 | 30.407 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 13.774 | 7.048 | 29.961 | 90.00 | 90.00 | 90.00 | -2086.128 eV | 1.12% | Download CIF |
| MACE-OFF | Pbcn (60) | 13.415 | 7.053 | 30.402 | 90.00 | 90.00 | 90.00 | -253283.966 kJ/mol | 1.30% | Download CIF |
| UMA Best | Pbcn (60) | 13.701 | 7.359 | 30.435 | 90.00 | 90.00 | 90.00 | -2081.134 eV | 0.27% | Download CIF |
| GAFF+MACE | Pbcn (60) | 13.783 | 7.066 | 29.762 | 90.00 | 90.00 | 90.00 | -2086.161 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 13.421 | 7.116 | 30.057 | 90.00 | 90.00 | 90.00 | -253284.014 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | Pbcn (60) | 13.614 | 7.279 | 30.254 | 90.00 | 90.00 | 90.00 | -2080.953 eV | 0.63% | 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.