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) | 9.194 | 11.529 | 12.592 | 87.65 | 80.51 | 71.09 | - | - | Download CIF |
| MACE | P-1 (2) | 9.045 | 11.483 | 11.863 | 91.62 | 98.35 | 110.64 | -774.606 eV | 6.98% | Download CIF |
| MACE-OFF | P-1 (2) | 8.798 | 10.890 | 12.401 | 89.15 | 81.24 | 73.01 | -84085.596 kJ/mol | 2.28% | Download CIF |
| UMA Best | P-1 (2) | 8.975 | 11.307 | 12.509 | 88.01 | 81.50 | 71.69 | -772.162 eV | 1.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.374 | 10.502 | 13.546 | 80.58 | 87.31 | 69.33 | -774.695 eV | 5.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.421 | 10.711 | 13.508 | 77.71 | 84.84 | 70.22 | -84085.628 kJ/mol | 5.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.608 | 11.043 | 13.502 | 77.09 | 85.10 | 70.33 | -772.137 eV | 4.44% | 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.