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) | 12.449 | 9.153 | 22.190 | 90.00 | 108.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.089 | 8.999 | 21.950 | 90.00 | 108.15 | 90.00 | -1629.853 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 12.145 | 8.949 | 21.695 | 90.00 | 108.12 | 90.00 | -178167.035 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 12.408 | 9.142 | 22.114 | 90.00 | 108.58 | 90.00 | -1621.702 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.118 | 9.086 | 21.629 | 90.00 | 108.04 | 90.00 | -1629.584 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.153 | 9.000 | 21.469 | 90.00 | 108.44 | 90.00 | -178167.006 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.428 | 9.147 | 21.728 | 90.00 | 108.55 | 90.00 | -1621.792 eV | 0.39% | 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.