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) | 12.486 | 9.301 | 9.818 | 90.00 | 94.96 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.166 | 9.071 | 8.416 | 90.00 | 99.73 | 90.00 | -737.654 eV | 6.81% | Download CIF |
| MACE-OFF | C2/c (15) | 12.395 | 9.176 | 9.700 | 90.00 | 92.47 | 90.00 | -103209.538 kJ/mol | 0.78% | Download CIF |
| UMA Best | C2/c (15) | 12.490 | 9.303 | 9.824 | 90.00 | 94.92 | 90.00 | -735.192 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.661 | 8.439 | 9.982 | 78.86 | 82.40 | 68.11 | -368.674 eV | 12.49% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.592 | 7.675 | 9.899 | 87.20 | 87.50 | 74.76 | -51604.719 kJ/mol | 11.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.444 | 7.789 | 10.220 | 85.03 | 86.42 | 75.41 | -367.452 eV | 12.72% | 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.