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 | P212121 (19) | 9.953 | 14.327 | 20.791 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.958 | 14.326 | 20.793 | 90.00 | 90.00 | 90.00 | -1982.237 eV | 0.01% | Download CIF |
| MACE-OFF | P212121 (19) | 9.944 | 13.941 | 20.557 | 90.00 | 90.00 | 90.00 | -222415.814 kJ/mol | 0.65% | Download CIF |
| UMA Best | P212121 (19) | 9.955 | 14.328 | 20.796 | 90.00 | 90.00 | 90.00 | -1974.195 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.430 | 13.334 | 20.919 | 90.00 | 90.00 | 90.00 | -1982.513 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.398 | 13.207 | 20.440 | 90.00 | 90.00 | 90.00 | -222415.922 kJ/mol | 2.33% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.523 | 13.469 | 20.593 | 90.00 | 90.00 | 90.00 | -1973.849 eV | 2.11% | 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.