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) | 21.560 | 9.107 | 12.678 | 90.00 | 121.56 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 21.475 | 8.969 | 12.662 | 90.00 | 122.62 | 90.00 | -1537.020 eV | 0.44% | Download CIF |
| MACE-OFF | C2/c (15) | 20.528 | 8.594 | 12.555 | 90.00 | 120.42 | 90.00 | -128148.386 kJ/mol | 2.00% | Download CIF |
| UMA | C2/c (15) | 21.362 | 8.976 | 12.717 | 90.00 | 121.51 | 90.00 | -1533.512 eV | 0.45% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.977 | 11.594 | 12.061 | 64.32 | 69.24 | 69.84 | -768.507 eV | 24.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.597 | 11.013 | 12.182 | 65.44 | 70.14 | 68.74 | -64074.183 kJ/mol | 23.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.053 | 11.461 | 12.192 | 65.72 | 69.07 | 69.03 | -766.728 eV | 23.67% | 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.