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) | 7.050 | 11.038 | 20.964 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.295 | 10.813 | 19.304 | 90.00 | 90.00 | 90.00 | -1074.250 eV | 2.24% | Download CIF |
| MACE-OFF | P212121 (19) | 7.040 | 10.860 | 19.948 | 90.00 | 90.00 | 90.00 | -114689.104 kJ/mol | 1.10% | Download CIF |
| UMA Best | P212121 (19) | 7.053 | 11.046 | 20.969 | 90.00 | 90.00 | 90.00 | -1066.623 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.220 | 10.902 | 19.364 | 90.00 | 90.00 | 90.00 | -1074.204 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.115 | 10.930 | 19.566 | 90.00 | 90.00 | 90.00 | -114689.096 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.205 | 11.179 | 20.160 | 90.00 | 90.00 | 90.00 | -1066.606 eV | 1.22% | 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.