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) | 17.092 | 10.006 | 15.548 | 90.00 | 109.78 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.309 | 9.854 | 15.330 | 90.00 | 116.44 | 90.00 | -1669.414 eV | 1.32% | Download CIF |
| MACE-OFF | C2/c (15) | 16.977 | 9.903 | 15.417 | 90.00 | 110.04 | 90.00 | -195380.892 kJ/mol | 0.45% | Download CIF |
| UMA Best | C2/c (15) | 17.081 | 9.997 | 15.542 | 90.00 | 109.80 | 90.00 | -1662.019 eV | 0.03% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.316 | 9.846 | 15.328 | 90.00 | 116.42 | 90.00 | -1669.414 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.543 | 9.686 | 15.118 | 90.00 | 102.94 | 90.00 | -195381.233 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | C2/c (15) | 16.737 | 9.737 | 15.564 | 90.00 | 103.60 | 90.00 | -1661.775 eV | 1.38% | 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.