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) | 7.645 | 6.751 | 24.994 | 90.00 | 92.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.762 | 6.369 | 24.975 | 90.00 | 90.47 | 90.00 | -900.934 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 7.566 | 6.579 | 24.127 | 90.00 | 90.56 | 90.00 | -117685.105 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 7.608 | 6.745 | 24.880 | 90.00 | 92.23 | 90.00 | -897.842 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.832 | 6.344 | 24.826 | 90.00 | 90.23 | 90.00 | -900.926 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.644 | 6.533 | 24.100 | 90.00 | 91.10 | 90.00 | -117685.098 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.604 | 6.750 | 24.863 | 90.00 | 92.18 | 90.00 | -897.853 eV | 0.21% | 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.