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) | 10.112 | 11.582 | 14.365 | 90.00 | 95.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.118 | 13.177 | 14.400 | 90.00 | 95.03 | 90.00 | -1132.648 eV | 4.01% | Download CIF |
| MACE-OFF | P21/c (14) | 9.989 | 11.160 | 14.351 | 90.00 | 95.20 | 90.00 | -144612.708 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 10.118 | 11.584 | 14.377 | 90.00 | 95.35 | 90.00 | -1130.687 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.019 | 13.287 | 14.394 | 90.00 | 93.81 | 90.00 | -1132.615 eV | 4.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.849 | 11.097 | 14.500 | 90.00 | 96.02 | 90.00 | -144612.735 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.207 | 11.388 | 14.533 | 90.00 | 96.26 | 90.00 | -1130.710 eV | 0.71% | 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.