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) | 4.667 | 22.465 | 13.784 | 90.00 | 97.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.512 | 19.173 | 13.235 | 90.00 | 96.28 | 90.00 | -985.365 eV | 6.25% | Download CIF |
| MACE-OFF | P21/c (14) | 4.878 | 21.970 | 13.547 | 90.00 | 100.02 | 90.00 | -123810.017 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 4.676 | 22.521 | 13.831 | 90.00 | 97.67 | 90.00 | -980.852 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.512 | 19.185 | 13.233 | 90.00 | 96.32 | 90.00 | -985.365 eV | 6.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.995 | 21.868 | 13.566 | 90.00 | 96.32 | 90.00 | -123809.729 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.909 | 22.250 | 13.678 | 90.00 | 97.00 | 90.00 | -980.532 eV | 1.21% | 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.