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 | C2/c (15) | 10.537 | 11.627 | 8.144 | 90.00 | 109.68 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 10.069 | 11.453 | 7.903 | 90.00 | 108.60 | 90.00 | -620.576 eV | 1.58% | Download CIF |
| MACE-OFF | C2/c (15) | 10.140 | 11.491 | 7.903 | 90.00 | 108.60 | 90.00 | -86595.126 kJ/mol | 1.42% | Download CIF |
| UMA Best | C2/c (15) | 10.542 | 11.637 | 8.145 | 90.00 | 109.65 | 90.00 | -615.988 eV | 0.03% | Download CIF |
| GAFF+MACE | C2/c (15) | 9.979 | 11.445 | 7.913 | 90.00 | 107.97 | 90.00 | -310.290 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 10.106 | 11.494 | 7.905 | 90.00 | 108.48 | 90.00 | -43297.545 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | C2/c (15) | 10.680 | 11.586 | 8.065 | 90.00 | 109.56 | 90.00 | -307.984 eV | 0.46% | 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.