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) | 6.632 | 8.450 | 12.321 | 75.28 | 88.57 | 76.59 | - | - | Download CIF |
| MACE | P-1 (2) | 6.706 | 8.084 | 12.100 | 75.28 | 89.16 | 75.71 | -457.679 eV | 1.34% | Download CIF |
| MACE-OFF | P-1 (2) | 6.512 | 8.270 | 12.160 | 103.88 | 90.08 | 103.83 | -55749.885 kJ/mol | 6.19% | Download CIF |
| UMA Best | P-1 (2) | 6.646 | 8.461 | 12.339 | 75.29 | 88.57 | 76.55 | -455.562 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.865 | 7.910 | 12.209 | 76.06 | 89.56 | 70.73 | -457.704 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.653 | 8.348 | 12.158 | 104.46 | 91.96 | 107.25 | -55749.877 kJ/mol | 6.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.905 | 8.491 | 12.396 | 105.11 | 91.22 | 107.16 | -455.492 eV | 6.70% | 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.