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) | 7.558 | 8.242 | 8.665 | 62.90 | 70.56 | 66.15 | - | - | Download CIF |
| MACE | P-1 (2) | 7.301 | 8.133 | 8.368 | 63.64 | 64.27 | 84.45 | -284.198 eV | 3.70% | Download CIF |
| MACE-OFF | P-1 (2) | 7.386 | 8.268 | 8.546 | 61.11 | 71.92 | 65.22 | -39206.089 kJ/mol | 1.04% | Download CIF |
| UMA Best | P-1 (2) | 7.547 | 8.230 | 8.656 | 62.83 | 70.62 | 66.16 | -282.360 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.306 | 8.110 | 8.252 | 110.74 | 113.54 | 97.40 | -284.205 eV | 12.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.377 | 8.294 | 8.410 | 101.72 | 106.96 | 115.49 | -39206.101 kJ/mol | 12.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.518 | 8.366 | 8.633 | 62.04 | 71.32 | 64.02 | -282.353 eV | 0.75% | 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.