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 | P21/c (14) | 10.689 | 9.802 | 21.917 | 90.00 | 103.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.607 | 9.693 | 21.907 | 90.00 | 103.78 | 90.00 | -1533.584 eV | 0.34% | Download CIF |
| MACE-OFF | P21/c (14) | 10.472 | 9.557 | 21.592 | 90.00 | 103.01 | 90.00 | -164628.219 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 10.693 | 9.804 | 21.923 | 90.00 | 103.60 | 90.00 | -1526.034 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.593 | 9.433 | 22.323 | 90.00 | 104.10 | 90.00 | -1533.629 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.385 | 9.703 | 21.562 | 90.00 | 103.38 | 90.00 | -164628.205 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.527 | 9.850 | 22.220 | 90.00 | 103.80 | 90.00 | -1525.815 eV | 0.58% | 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.