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) | 14.445 | 18.514 | 22.239 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | C2221 (20) | 14.436 | 18.315 | 22.009 | 90.00 | 90.00 | 90.00 | -4103.206 eV | 0.36% | Download CIF |
| MACE-OFF | C2221 (20) | 14.003 | 18.439 | 21.933 | 90.00 | 90.00 | 90.00 | -348651.663 kJ/mol | 0.81% | Download CIF |
| UMA Best | C2221 (20) | 14.329 | 18.586 | 22.172 | 90.00 | 90.00 | 90.00 | -4086.357 eV | 0.25% | Download CIF |
| GAFF+MACE | C2221 (20) | 14.177 | 18.277 | 22.159 | 90.00 | 90.00 | 90.00 | -4103.415 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | C2221 (20) | 14.028 | 18.197 | 21.669 | 90.00 | 90.00 | 90.00 | -348651.849 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | C2221 (20) | 14.210 | 18.323 | 21.868 | 90.00 | 90.00 | 90.00 | -4086.525 eV | 0.72% | 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.