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 | P21 (4) | 6.424 | 9.656 | 21.133 | 90.00 | 97.38 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.280 | 9.336 | 20.645 | 90.00 | 96.90 | 90.00 | -879.093 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 5.861 | 8.015 | 20.467 | 90.00 | 96.36 | 90.00 | -98572.165 kJ/mol | 4.91% | Download CIF |
| UMA Best | P21 (4) | 6.389 | 9.547 | 20.992 | 90.00 | 97.06 | 90.00 | -875.988 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.269 | 9.266 | 20.667 | 90.00 | 97.07 | 90.00 | -879.048 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.235 | 9.302 | 20.957 | 90.00 | 96.64 | 90.00 | -99702.373 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.389 | 9.444 | 21.278 | 90.00 | 96.37 | 90.00 | -876.137 eV | 0.66% | 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.