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) | 5.663 | 9.470 | 10.427 | 80.04 | 87.99 | 85.03 | - | - | Download CIF |
| MACE | P-1 (2) | 5.609 | 9.101 | 10.511 | 78.34 | 86.93 | 83.83 | -364.689 eV | 1.31% | Download CIF |
| MACE-OFF | P-1 (2) | 5.407 | 9.461 | 10.254 | 81.51 | 89.68 | 85.71 | -43274.935 kJ/mol | 1.40% | Download CIF |
| UMA Best | P-1 (2) | 5.669 | 9.481 | 10.436 | 80.18 | 88.05 | 84.94 | -362.973 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.622 | 9.012 | 10.589 | 78.71 | 86.86 | 84.34 | -364.689 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.413 | 9.299 | 10.358 | 82.16 | 88.03 | 88.22 | -43274.928 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.697 | 9.151 | 10.323 | 83.10 | 86.41 | 88.03 | -362.937 eV | 1.53% | 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.