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) | 6.920 | 13.018 | 22.788 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.103 | 12.688 | 22.229 | 90.00 | 90.00 | 90.00 | -1349.731 eV | 1.27% | Download CIF |
| MACE-OFF | P212121 (19) | 6.694 | 12.933 | 22.445 | 90.00 | 90.00 | 90.00 | -175430.234 kJ/mol | 0.90% | Download CIF |
| UMA Best | P212121 (19) | 6.918 | 13.022 | 22.795 | 90.00 | 90.00 | 90.00 | -1342.173 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.162 | 12.606 | 22.190 | 90.00 | 90.00 | 90.00 | -1349.678 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.693 | 12.796 | 22.367 | 90.00 | 90.00 | 90.00 | -175430.249 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.895 | 12.696 | 22.867 | 90.00 | 90.00 | 90.00 | -1341.781 eV | 0.53% | 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.