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 | P21 (4) | 4.936 | 35.936 | 7.183 | 90.00 | 99.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.790 | 36.945 | 6.719 | 90.00 | 97.41 | 90.00 | -881.379 eV | 2.21% | Download CIF |
| MACE-OFF | P21 (4) | 4.854 | 35.561 | 7.128 | 90.00 | 98.10 | 90.00 | -117703.578 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21 (4) | 4.920 | 35.751 | 7.157 | 90.00 | 99.26 | 90.00 | -879.040 eV | 0.20% | Download CIF |
| GAFF+MACE | P21 (4) | 4.811 | 36.674 | 6.703 | 90.00 | 97.30 | 90.00 | -881.392 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.860 | 35.371 | 7.103 | 90.00 | 98.39 | 90.00 | -117703.601 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21 (4) | 4.936 | 35.604 | 7.135 | 90.00 | 99.42 | 90.00 | -878.976 eV | 0.28% | 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.