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) | 9.958 | 6.822 | 22.795 | 90.00 | 114.50 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.927 | 6.797 | 22.433 | 90.00 | 114.03 | 90.00 | -984.295 eV | 0.42% | Download CIF |
| MACE-OFF | P21/c (14) | 9.566 | 6.579 | 22.403 | 90.00 | 114.35 | 90.00 | -100072.363 kJ/mol | 1.55% | Download CIF |
| UMA | P21/c (14) | 9.754 | 6.794 | 22.687 | 90.00 | 114.60 | 90.00 | -980.020 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.795 | 6.966 | 21.779 | 90.00 | 112.56 | 90.00 | -984.310 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.467 | 6.666 | 21.882 | 90.00 | 112.50 | 90.00 | -100072.395 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.699 | 6.891 | 22.087 | 90.00 | 113.22 | 90.00 | -980.036 eV | 1.24% | 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.