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) | 8.632 | 12.120 | 13.540 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.466 | 11.492 | 13.585 | 90.00 | 90.00 | 90.00 | -909.473 eV | 1.24% | Download CIF |
| MACE-OFF | P212121 (19) | 8.436 | 11.834 | 13.435 | 90.00 | 90.00 | 90.00 | -105575.805 kJ/mol | 0.90% | Download CIF |
| UMA Best | P212121 (19) | 8.616 | 12.123 | 13.531 | 90.00 | 90.00 | 90.00 | -906.424 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.449 | 11.391 | 13.723 | 90.00 | 90.00 | 90.00 | -909.461 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.431 | 11.397 | 13.740 | 90.00 | 90.00 | 90.00 | -105575.816 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.452 | 11.769 | 13.799 | 90.00 | 90.00 | 90.00 | -906.302 eV | 1.15% | 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.