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) | 4.484 | 5.436 | 6.075 | 102.86 | 91.66 | 101.58 | - | - | Download CIF |
| MACE | P-1 (2) | 4.109 | 5.217 | 5.466 | 99.52 | 97.19 | 99.03 | -94.423 eV | 4.80% | Download CIF |
| MACE-OFF | P-1 (2) | 4.266 | 5.299 | 5.920 | 101.17 | 94.28 | 98.77 | -11358.349 kJ/mol | 2.31% | Download CIF |
| UMA Best | P-1 (2) | 4.429 | 5.347 | 5.962 | 102.81 | 92.19 | 101.39 | -94.317 eV | 0.86% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.842 | 5.394 | 6.707 | 68.23 | 84.65 | 88.60 | -94.105 eV | 9.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.824 | 5.345 | 6.799 | 67.87 | 87.62 | 87.13 | -11358.267 kJ/mol | 9.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.922 | 5.379 | 6.984 | 112.62 | 92.22 | 94.80 | -94.232 eV | 6.34% | 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.