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 | C2221 (20) | 6.539 | 18.888 | 15.606 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | C2221 (20) | 6.906 | 18.832 | 15.214 | 90.00 | 90.00 | 90.00 | -1309.013 eV | 1.40% | Download CIF |
| MACE-OFF | C2221 (20) | 6.529 | 18.693 | 15.520 | 90.00 | 90.00 | 90.00 | -164524.520 kJ/mol | 0.29% | Download CIF |
| UMA Best | C2221 (20) | 6.595 | 18.960 | 15.674 | 90.00 | 90.00 | 90.00 | -1309.256 eV | 0.28% | Download CIF |
| GAFF+MACE | C2221 (20) | 6.919 | 18.897 | 15.152 | 90.00 | 90.00 | 90.00 | -1309.080 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | C2221 (20) | 6.551 | 18.662 | 15.513 | 90.00 | 90.00 | 90.00 | -164524.541 kJ/mol | 0.33% | Download CIF |
| GAFF+UMA | C2221 (20) | 6.615 | 18.924 | 15.669 | 90.00 | 90.00 | 90.00 | -1309.245 eV | 0.29% | 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.