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 | P212121 (19) | 9.193 | 12.856 | 21.557 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.165 | 12.386 | 21.677 | 90.00 | 90.00 | 90.00 | -1756.853 eV | 0.75% | Download CIF |
| MACE-OFF | P212121 (19) | 9.068 | 12.322 | 20.936 | 90.00 | 90.00 | 90.00 | -147280.486 kJ/mol | 1.40% | Download CIF |
| UMA Best | P212121 (19) | 9.195 | 12.858 | 21.560 | 90.00 | 90.00 | 90.00 | -1753.011 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.114 | 12.348 | 21.617 | 90.00 | 90.00 | 90.00 | -1756.536 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.063 | 12.209 | 21.179 | 90.00 | 90.00 | 90.00 | -147280.106 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.081 | 12.545 | 21.427 | 90.00 | 90.00 | 90.00 | -1752.582 eV | 0.71% | 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.