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) | 28.580 | 10.888 | 13.416 | 90.00 | 103.12 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.817 | 10.912 | 13.140 | 90.00 | 103.32 | 90.00 | -2619.859 eV | 0.84% | Download CIF |
| MACE-OFF | C2/c (15) | 28.400 | 10.848 | 13.260 | 90.00 | 103.33 | 90.00 | -347690.744 kJ/mol | 0.38% | Download CIF |
| UMA Best | C2/c (15) | 28.586 | 10.889 | 13.418 | 90.00 | 103.12 | 90.00 | -2607.502 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.862 | 10.892 | 13.135 | 90.00 | 103.40 | 90.00 | -2619.857 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 28.265 | 10.783 | 13.336 | 90.00 | 103.95 | 90.00 | -347690.556 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.393 | 10.816 | 13.363 | 90.00 | 103.75 | 90.00 | -2607.430 eV | 0.34% | 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.