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) | 12.408 | 9.271 | 9.803 | 90.00 | 94.61 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.165 | 9.071 | 8.417 | 90.00 | 99.73 | 90.00 | -737.654 eV | 6.89% | Download CIF |
| MACE-OFF | C2/c (15) | 12.397 | 9.164 | 9.705 | 90.00 | 92.53 | 90.00 | -103209.537 kJ/mol | 0.57% | Download CIF |
| UMA Best | C2/c (15) | 12.414 | 9.275 | 9.807 | 90.00 | 94.59 | 90.00 | -735.185 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.661 | 8.439 | 9.982 | 78.86 | 82.40 | 68.11 | -368.674 eV | 12.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.588 | 7.675 | 9.902 | 87.18 | 87.48 | 74.78 | -51604.718 kJ/mol | 11.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.444 | 7.789 | 10.220 | 85.03 | 86.42 | 75.40 | -367.452 eV | 12.61% | 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.