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 | P-1 (2) | 6.450 | 7.792 | 16.300 | 98.63 | 100.27 | 102.47 | - | - | Download CIF |
| MACE | P-1 (2) | 6.120 | 7.858 | 15.342 | 96.88 | 100.53 | 101.11 | -515.174 eV | 2.29% | Download CIF |
| MACE-OFF | P-1 (2) | 6.385 | 7.617 | 15.927 | 98.77 | 100.07 | 102.33 | -65149.176 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 6.431 | 7.775 | 16.179 | 98.75 | 100.10 | 102.10 | -513.257 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.620 | 8.016 | 15.922 | 102.82 | 97.90 | 95.80 | -515.209 eV | 4.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.183 | 7.646 | 15.728 | 102.03 | 96.63 | 97.93 | -65149.170 kJ/mol | 2.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.220 | 7.788 | 15.903 | 102.84 | 95.53 | 98.54 | -513.197 eV | 2.20% | 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.