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) | 36.092 | 13.437 | 8.819 | 90.00 | 104.10 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 35.242 | 12.974 | 8.845 | 90.00 | 102.03 | 90.00 | -2685.425 eV | 1.21% | Download CIF |
| MACE-OFF | C2/c (15) | 35.775 | 13.105 | 8.560 | 90.00 | 103.04 | 90.00 | -294993.045 kJ/mol | 1.15% | Download CIF |
| UMA Best | C2/c (15) | 36.007 | 13.342 | 8.777 | 90.00 | 103.90 | 90.00 | -2676.797 eV | 0.26% | Download CIF |
| GAFF+MACE | C2/c (15) | 35.214 | 12.986 | 8.839 | 90.00 | 102.01 | 90.00 | -2685.424 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 35.350 | 12.862 | 8.764 | 90.00 | 103.25 | 90.00 | -294992.435 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | C2/c (15) | 35.780 | 13.122 | 8.888 | 90.00 | 104.06 | 90.00 | -2676.399 eV | 0.67% | 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.