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) | 8.761 | 14.735 | 12.434 | 90.00 | 98.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.753 | 14.692 | 12.047 | 90.00 | 97.42 | 90.00 | -1041.460 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 8.539 | 14.240 | 12.126 | 90.00 | 98.83 | 90.00 | -148405.621 kJ/mol | 1.41% | Download CIF |
| UMA | P21/c (14) | 8.738 | 14.737 | 12.416 | 90.00 | 99.02 | 90.00 | -1038.354 eV | 0.07% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 8.761 | 14.735 | 12.434 | 90.00 | 98.98 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.572 | 14.346 | 12.234 | 90.00 | 98.57 | 90.00 | -148405.454 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.705 | 14.809 | 12.369 | 90.00 | 98.84 | 90.00 | -1038.300 eV | 0.29% | 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.