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) | 6.846 | 8.155 | 27.323 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.009 | 8.038 | 25.390 | 90.00 | 90.00 | 90.00 | -1003.845 eV | 1.82% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.810 | 8.119 | 27.145 | 90.00 | 90.00 | 90.00 | -130303.503 kJ/mol | 0.27% | Download CIF |
| UMA | P212121 (19) | 6.944 | 8.195 | 27.304 | 90.00 | 90.00 | 90.00 | -997.435 eV | 0.33% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.028 | 7.969 | 25.655 | 90.00 | 90.00 | 90.00 | -1003.710 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.739 | 8.101 | 26.775 | 90.00 | 90.00 | 90.00 | -130303.623 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.873 | 8.103 | 27.553 | 90.00 | 90.00 | 90.00 | -996.973 eV | 0.31% | 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.