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) | 8.598 | 14.698 | 13.210 | 90.00 | 107.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.915 | 14.468 | 13.113 | 90.00 | 107.28 | 90.00 | -1027.354 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 8.373 | 14.295 | 13.288 | 90.00 | 108.19 | 90.00 | -126243.745 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 8.600 | 14.704 | 13.218 | 90.00 | 107.89 | 90.00 | -1025.998 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.871 | 14.318 | 13.054 | 90.00 | 106.63 | 90.00 | -1027.309 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.373 | 14.349 | 13.209 | 90.00 | 107.28 | 90.00 | -126243.697 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.588 | 14.516 | 13.191 | 90.00 | 106.90 | 90.00 | -1025.928 eV | 0.34% | 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.