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) | 9.132 | 11.266 | 11.791 | 82.15 | 68.91 | 75.49 | - | - | Download CIF |
| MACE | P-1 (2) | 9.009 | 11.112 | 11.273 | 82.51 | 68.76 | 76.73 | -687.441 eV | 1.34% | Download CIF |
| MACE-OFF | P-1 (2) | 8.982 | 10.643 | 11.604 | 81.57 | 68.38 | 77.55 | -76983.626 kJ/mol | 1.75% | Download CIF |
| UMA Best | P-1 (2) | 9.101 | 11.192 | 11.763 | 82.06 | 68.79 | 75.63 | -684.528 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.007 | 11.128 | 11.217 | 85.90 | 77.76 | 66.61 | -687.559 eV | 3.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.985 | 10.684 | 11.608 | 82.77 | 67.98 | 77.58 | -76983.627 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.100 | 11.195 | 11.764 | 82.26 | 68.72 | 75.63 | -684.521 eV | 0.24% | 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.