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) | 4.835 | 11.014 | 13.147 | 113.34 | 95.35 | 97.18 | - | - | Download CIF |
| MACE | P-1 (2) | 4.128 | 11.036 | 14.029 | 106.99 | 97.76 | 100.52 | -414.326 eV | 4.71% | Download CIF |
| MACE-OFF | P-1 (2) | 4.434 | 10.639 | 13.045 | 110.82 | 99.58 | 96.15 | -46835.079 kJ/mol | 2.80% | Download CIF |
| UMA Best | P-1 (2) | 4.777 | 10.944 | 13.138 | 113.58 | 95.43 | 97.03 | -412.337 eV | 0.36% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.118 | 10.894 | 14.164 | 107.27 | 97.88 | 100.12 | -414.335 eV | 5.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.443 | 10.249 | 13.325 | 109.44 | 94.51 | 99.56 | -46834.931 kJ/mol | 3.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.606 | 10.537 | 13.465 | 108.75 | 94.30 | 99.18 | -412.282 eV | 2.62% | 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.