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) | 8.259 | 8.768 | 10.935 | 101.62 | 90.43 | 91.93 | - | - | Download CIF |
| MACE | P-1 (2) | 8.217 | 8.617 | 10.729 | 79.06 | 89.25 | 88.76 | -525.968 eV | 3.18% | Download CIF |
| MACE-OFF | P-1 (2) | 8.149 | 8.698 | 10.758 | 102.23 | 91.47 | 91.66 | -67215.237 kJ/mol | 0.80% | Download CIF |
| UMA Best | P-1 (2) | 8.259 | 8.769 | 10.935 | 101.65 | 90.41 | 91.93 | -523.362 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.207 | 8.599 | 10.772 | 78.25 | 89.46 | 88.74 | -525.953 eV | 3.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.106 | 8.645 | 10.762 | 103.47 | 91.70 | 91.34 | -67215.239 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.300 | 8.667 | 10.891 | 103.95 | 90.51 | 90.83 | -523.337 eV | 0.67% | 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.