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) | 20.780 | 8.710 | 9.700 | 90.00 | 110.70 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.332 | 8.084 | 9.825 | 90.00 | 109.16 | 90.00 | -1054.014 eV | 2.00% | Download CIF |
| MACE-OFF | C2/c (15) | 20.916 | 9.106 | 8.283 | 90.00 | 105.63 | 90.00 | -180189.717 kJ/mol | 3.77% | Download CIF |
| UMA Best | C2/c (15) | 20.875 | 8.737 | 9.764 | 90.00 | 110.55 | 90.00 | -1048.892 eV | 0.25% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.332 | 8.084 | 9.825 | 90.00 | 109.16 | 90.00 | -1054.014 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.167 | 8.582 | 9.284 | 90.00 | 106.66 | 90.00 | -180779.531 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.890 | 8.704 | 9.825 | 90.00 | 110.44 | 90.00 | -1048.898 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.