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) | 6.130 | 10.368 | 16.242 | 101.95 | 92.86 | 103.35 | - | - | Download CIF |
| MACE | P-1 (2) | 6.069 | 10.322 | 15.957 | 103.21 | 91.76 | 102.64 | -647.972 eV | 0.81% | Download CIF |
| MACE-OFF | P-1 (2) | 5.962 | 10.199 | 15.884 | 102.59 | 93.67 | 103.18 | -62686.488 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 6.130 | 10.367 | 16.244 | 101.98 | 92.86 | 103.32 | -645.031 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.051 | 10.381 | 15.866 | 77.76 | 89.91 | 76.57 | -647.955 eV | 5.61% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.973 | 10.169 | 15.820 | 101.30 | 91.50 | 105.58 | -62686.365 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.117 | 10.308 | 16.231 | 102.17 | 92.55 | 102.69 | -644.969 eV | 0.25% | 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.