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/c (14) | 5.214 | 7.755 | 9.550 | 90.00 | 114.70 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.214 | 7.755 | 9.550 | 90.00 | 114.70 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 4.955 | 7.495 | 9.488 | 90.00 | 114.48 | 90.00 | -36320.585 kJ/mol | 1.52% | Download CIF |
| UMA | P21/c (14) | 5.224 | 7.783 | 9.595 | 90.00 | 114.68 | 90.00 | -215.246 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.214 | 7.755 | 9.550 | 90.00 | 114.70 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.732 | 6.977 | 10.249 | 90.00 | 117.13 | 90.00 | -36320.526 kJ/mol | 4.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.019 | 7.765 | 9.829 | 90.00 | 113.98 | 90.00 | -215.212 eV | 1.20% | 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.