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) | 13.495 | 12.847 | 14.362 | 90.00 | 92.18 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.235 | 12.212 | 14.186 | 90.00 | 92.42 | 90.00 | -1517.347 eV | 1.37% | Download CIF |
| MACE-OFF | C2/c (15) | 13.172 | 12.795 | 14.255 | 90.00 | 90.49 | 90.00 | -233780.856 kJ/mol | 0.75% | Download CIF |
| UMA Best | C2/c (15) | 13.549 | 12.921 | 14.362 | 90.00 | 90.80 | 90.00 | -1506.381 eV | 0.29% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.558 | 12.127 | 14.323 | 90.00 | 103.58 | 90.00 | -1517.574 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.042 | 12.780 | 14.325 | 90.00 | 94.21 | 90.00 | -233780.834 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.735 | 12.751 | 14.490 | 90.00 | 93.28 | 90.00 | -1506.269 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.