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) | 5.483 | 9.621 | 15.613 | 106.46 | 94.81 | 91.88 | - | - | Download CIF |
| MACE | P-1 (2) | 5.996 | 9.608 | 13.394 | 107.51 | 98.79 | 95.25 | -519.662 eV | 4.73% | Download CIF |
| MACE-OFF | P-1 (2) | 5.599 | 9.508 | 15.154 | 105.81 | 95.67 | 93.57 | -64904.516 kJ/mol | 1.34% | Download CIF |
| UMA Best | P-1 (2) | 5.503 | 9.662 | 15.648 | 106.48 | 94.67 | 92.04 | -517.891 eV | 0.20% | Download CIF |
| GAFF+MACE | P1 (1) | 5.392 | 9.645 | 15.052 | 108.35 | 95.73 | 92.27 | -519.235 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.403 | 9.541 | 15.886 | 102.13 | 92.02 | 92.99 | -64904.411 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.234 | 9.863 | 16.102 | 78.72 | 88.61 | 87.69 | -517.831 eV | 5.23% | 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.