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 | P-1 (2) | 5.538 | 8.377 | 14.430 | 86.79 | 80.87 | 81.78 | - | - | Download CIF |
| MACE | P-1 (2) | 5.497 | 8.353 | 13.996 | 88.96 | 80.39 | 81.21 | -437.912 eV | 0.97% | Download CIF |
| MACE-OFF | P-1 (2) | 5.469 | 8.312 | 14.362 | 86.62 | 80.59 | 82.00 | -63092.673 kJ/mol | 0.48% | Download CIF |
| UMA Best | P-1 (2) | 5.562 | 8.415 | 14.484 | 86.92 | 80.94 | 81.78 | -436.789 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.470 | 8.373 | 14.237 | 90.55 | 100.18 | 99.37 | -437.872 eV | 4.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.409 | 8.274 | 14.425 | 87.72 | 81.03 | 82.84 | -63092.621 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.506 | 8.475 | 14.565 | 87.85 | 81.43 | 81.68 | -436.753 eV | 0.61% | 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.