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) | 5.912 | 7.928 | 13.951 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.765 | 7.848 | 13.481 | 90.00 | 90.00 | 90.00 | -417.070 eV | 1.15% | Download CIF |
| MACE-OFF | P212121 (19) | 5.832 | 7.773 | 13.590 | 90.00 | 90.00 | 90.00 | -77513.783 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 5.938 | 7.965 | 14.018 | 90.00 | 90.00 | 90.00 | -413.515 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.831 | 7.890 | 13.249 | 90.00 | 90.00 | 90.00 | -417.063 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.969 | 7.950 | 13.263 | 90.00 | 90.00 | 90.00 | -77513.671 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.005 | 8.103 | 13.670 | 90.00 | 90.00 | 90.00 | -413.462 eV | 0.96% | 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.