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) | 8.780 | 9.429 | 14.132 | 104.70 | 92.47 | 109.33 | - | - | Download CIF |
| MACE | P-1 (2) | 8.884 | 9.454 | 13.797 | 106.58 | 91.57 | 109.59 | -704.646 eV | 0.92% | Download CIF |
| MACE-OFF | P-1 (2) | 8.875 | 8.891 | 13.604 | 103.22 | 93.10 | 109.13 | -70058.219 kJ/mol | 1.97% | Download CIF |
| UMA Best | P-1 (2) | 8.806 | 9.379 | 14.108 | 104.61 | 92.72 | 109.05 | -701.188 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.224 | 9.737 | 13.116 | 106.35 | 90.27 | 112.68 | -704.685 eV | 3.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.929 | 8.973 | 13.435 | 102.55 | 92.90 | 109.30 | -70058.197 kJ/mol | 2.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.964 | 9.250 | 13.752 | 102.94 | 92.36 | 109.47 | -701.141 eV | 1.30% | 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.