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) | 6.582 | 15.557 | 7.405 | 90.00 | 93.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.343 | 15.750 | 7.163 | 90.00 | 91.82 | 90.00 | -455.594 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 6.512 | 15.250 | 7.330 | 90.00 | 92.77 | 90.00 | -85267.457 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 6.629 | 15.637 | 7.442 | 90.00 | 93.62 | 90.00 | -456.807 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.288 | 16.146 | 7.114 | 90.00 | 91.12 | 90.00 | -455.571 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.145 | 17.239 | 6.964 | 90.00 | 92.12 | 90.00 | -85267.002 kJ/mol | 3.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.260 | 17.587 | 7.099 | 90.00 | 90.68 | 90.00 | -456.557 eV | 3.90% | 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.