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) | 8.336 | 8.493 | 12.238 | 92.57 | 102.23 | 104.45 | - | - | Download CIF |
| MACE | P-1 (2) | 8.127 | 8.419 | 12.185 | 91.88 | 103.78 | 104.91 | -548.969 eV | 0.88% | Download CIF |
| MACE-OFF | P-1 (2) | 8.146 | 8.515 | 12.004 | 92.87 | 102.55 | 106.80 | -75196.891 kJ/mol | 1.02% | Download CIF |
| UMA Best | P-1 (2) | 8.346 | 8.509 | 12.257 | 92.55 | 102.25 | 104.44 | -548.594 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.852 | 9.249 | 11.516 | 91.57 | 104.38 | 110.41 | -549.295 eV | 4.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.138 | 8.645 | 11.947 | 93.35 | 102.80 | 108.04 | -75196.886 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.333 | 8.644 | 12.171 | 92.18 | 102.65 | 105.13 | -548.573 eV | 0.53% | 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.