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 | C2/c (15) | 17.081 | 12.647 | 17.158 | 90.00 | 92.44 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.288 | 12.293 | 15.991 | 90.00 | 91.51 | 90.00 | -2462.218 eV | 1.89% | Download CIF |
| MACE-OFF | C2/c (15) | 16.816 | 12.398 | 16.625 | 90.00 | 92.77 | 90.00 | -302347.929 kJ/mol | 1.13% | Download CIF |
| UMA Best | C2/c (15) | 17.122 | 12.580 | 17.050 | 90.00 | 92.50 | 90.00 | -2452.981 eV | 0.24% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.400 | 12.350 | 15.825 | 90.00 | 91.15 | 90.00 | -2462.249 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.909 | 12.404 | 16.491 | 90.00 | 92.35 | 90.00 | -302347.929 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | C2/c (15) | 17.200 | 12.588 | 16.851 | 90.00 | 92.33 | 90.00 | -2452.857 eV | 0.50% | 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.