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 | P212121 (19) | 5.602 | 10.344 | 29.262 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.479 | 10.263 | 28.668 | 90.00 | 90.00 | 90.00 | -1148.835 eV | 0.84% | Download CIF |
| MACE-OFF | P212121 (19) | 5.476 | 10.206 | 28.991 | 90.00 | 90.00 | 90.00 | -149198.521 kJ/mol | 0.75% | Download CIF |
| UMA Best | P212121 (19) | 5.608 | 10.361 | 29.281 | 90.00 | 90.00 | 90.00 | -1144.735 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.451 | 10.360 | 28.563 | 90.00 | 90.00 | 90.00 | -1148.809 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.456 | 10.331 | 28.437 | 90.00 | 90.00 | 90.00 | -149198.449 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.619 | 10.552 | 28.729 | 90.00 | 90.00 | 90.00 | -1144.643 eV | 0.69% | 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.