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) | 7.126 | 7.635 | 11.337 | 102.33 | 103.28 | 96.74 | - | - | Download CIF |
| MACE | P-1 (2) | 7.055 | 7.153 | 11.699 | 104.73 | 94.64 | 109.55 | -388.096 eV | 3.96% | Download CIF |
| MACE-OFF | P-1 (2) | 7.056 | 7.348 | 11.042 | 101.84 | 102.63 | 97.93 | -46498.374 kJ/mol | 1.44% | Download CIF |
| UMA Best | P-1 (2) | 7.123 | 7.617 | 11.321 | 102.28 | 103.31 | 96.74 | -386.089 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.101 | 7.145 | 11.677 | 91.70 | 104.50 | 112.32 | -388.102 eV | 4.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.106 | 7.275 | 11.172 | 97.37 | 105.18 | 104.95 | -46498.360 kJ/mol | 2.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.184 | 7.419 | 11.673 | 97.11 | 106.53 | 105.08 | -386.009 eV | 2.66% | 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.