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) | 9.617 | 14.181 | 18.738 | 72.96 | 84.80 | 80.49 | - | - | Download CIF |
| MACE Best | P-1 (2) | 9.580 | 14.138 | 18.658 | 73.22 | 84.96 | 80.59 | -1554.869 eV | 0.23% | Download CIF |
| MACE-OFF | P-1 (2) | 9.386 | 13.781 | 18.138 | 75.03 | 87.58 | 82.57 | -169868.161 kJ/mol | 2.05% | Download CIF |
| UMA | P-1 (2) | 9.545 | 14.101 | 18.716 | 73.08 | 85.46 | 81.42 | -1551.818 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.514 | 13.735 | 19.490 | 71.85 | 80.52 | 82.63 | -1554.605 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.434 | 13.819 | 18.083 | 74.19 | 86.16 | 83.93 | -169868.010 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.527 | 14.028 | 18.874 | 72.91 | 82.12 | 82.99 | -1551.387 eV | 0.94% | 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.