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 | P212121 (19) | 6.846 | 8.672 | 29.308 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.821 | 8.701 | 29.231 | 90.00 | 90.00 | 90.00 | -1201.590 eV | 0.16% | Download CIF |
| MACE-OFF | P212121 (19) | 6.719 | 8.578 | 28.888 | 90.00 | 90.00 | 90.00 | -138963.848 kJ/mol | 0.73% | Download CIF |
| UMA Best | P212121 (19) | 6.856 | 8.689 | 29.356 | 90.00 | 90.00 | 90.00 | -1197.031 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.552 | 9.224 | 28.896 | 90.00 | 90.00 | 90.00 | -1201.048 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.691 | 8.709 | 28.768 | 90.00 | 90.00 | 90.00 | -138963.809 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.755 | 8.851 | 29.224 | 90.00 | 90.00 | 90.00 | -1196.960 eV | 0.61% | 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.