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) | 8.880 | 17.725 | 19.254 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.693 | 17.251 | 19.226 | 90.00 | 90.00 | 90.00 | -2054.765 eV | 0.82% | Download CIF |
| MACE-OFF | P212121 (19) | 8.739 | 17.428 | 18.972 | 90.00 | 90.00 | 90.00 | -229162.546 kJ/mol | 0.79% | Download CIF |
| UMA Best | P212121 (19) | 8.881 | 17.727 | 19.259 | 90.00 | 90.00 | 90.00 | -2045.542 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.706 | 17.220 | 19.209 | 90.00 | 90.00 | 90.00 | -2054.737 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.689 | 17.521 | 18.946 | 90.00 | 90.00 | 90.00 | -229162.529 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.819 | 17.791 | 19.172 | 90.00 | 90.00 | 90.00 | -2045.331 eV | 0.25% | 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.