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/c (14) | 6.775 | 38.829 | 7.584 | 90.00 | 110.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.267 | 39.047 | 7.542 | 90.00 | 109.05 | 90.00 | -1234.298 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 6.541 | 38.413 | 7.296 | 90.00 | 110.13 | 90.00 | -143113.666 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 6.757 | 38.748 | 7.566 | 90.00 | 109.99 | 90.00 | -1232.662 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.373 | 38.809 | 7.571 | 90.00 | 111.30 | 90.00 | -1234.260 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.607 | 38.609 | 7.234 | 90.00 | 111.56 | 90.00 | -143113.639 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.705 | 38.810 | 7.459 | 90.00 | 111.59 | 90.00 | -1232.558 eV | 0.60% | 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.