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) | 17.821 | 6.163 | 32.357 | 90.00 | 103.16 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.695 | 6.070 | 31.346 | 90.00 | 102.70 | 90.00 | -2320.489 eV | 0.93% | Download CIF |
| MACE-OFF | C2/c (15) | 17.383 | 5.958 | 31.905 | 90.00 | 105.55 | 90.00 | -245939.294 kJ/mol | 1.42% | Download CIF |
| UMA Best | C2/c (15) | 17.824 | 6.164 | 32.367 | 90.00 | 103.18 | 90.00 | -2309.969 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.006 | 6.084 | 30.880 | 90.00 | 103.84 | 90.00 | -2320.484 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.369 | 5.982 | 31.686 | 90.00 | 105.39 | 90.00 | -245939.258 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | C2/c (15) | 17.514 | 6.106 | 32.368 | 90.00 | 104.37 | 90.00 | -2309.989 eV | 0.56% | 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.