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) | 23.640 | 8.291 | 24.768 | 90.00 | 110.01 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.676 | 8.223 | 24.072 | 90.00 | 107.02 | 90.00 | -3000.138 eV | 1.56% | Download CIF |
| MACE-OFF | C2/c (15) | 22.911 | 8.206 | 23.912 | 90.00 | 107.61 | 90.00 | -365418.339 kJ/mol | 1.48% | Download CIF |
| UMA Best | C2/c (15) | 23.373 | 8.289 | 24.507 | 90.00 | 108.88 | 90.00 | -2989.936 eV | 0.47% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.057 | 8.121 | 23.946 | 90.00 | 106.47 | 90.00 | -2999.986 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.021 | 8.092 | 23.662 | 90.00 | 106.29 | 90.00 | -365418.385 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.551 | 8.179 | 24.261 | 90.00 | 107.75 | 90.00 | -2989.703 eV | 0.84% | 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.