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) | 9.653 | 12.114 | 11.362 | 90.00 | 101.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.466 | 11.633 | 11.231 | 90.00 | 100.18 | 90.00 | -794.851 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 9.369 | 12.074 | 11.258 | 90.00 | 99.14 | 90.00 | -115549.029 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 9.669 | 12.137 | 11.329 | 90.00 | 101.39 | 90.00 | -793.801 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.210 | 11.591 | 11.518 | 90.00 | 101.93 | 90.00 | -794.853 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.183 | 12.097 | 11.366 | 90.00 | 99.32 | 90.00 | -115549.037 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.351 | 12.330 | 11.471 | 90.00 | 101.95 | 90.00 | -793.706 eV | 1.03% | 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.